ChemSpider 2D Image | 4-[4-(4-Fluorophenyl)-1-(4-piperidinyl)-1H-imidazol-5-yl]-2-methoxypyrimidine | C19H20FN5O

4-[4-(4-Fluorophenyl)-1-(4-piperidinyl)-1H-imidazol-5-yl]-2-methoxypyrimidine

  • Molecular FormulaC19H20FN5O
  • Average mass353.393 Da
  • Monoisotopic mass353.165192 Da
  • ChemSpider ID8039063

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-[4-(4-Fluorophenyl)-1-(4-piperidinyl)-1H-imidazol-5-yl]-2-methoxypyrimidine [ACD/IUPAC Name]
4-[4-(4-Fluorophényl)-1-(4-pipéridinyl)-1H-imidazol-5-yl]-2-méthoxypyrimidine [French] [ACD/IUPAC Name]
4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-methoxypyrimidine
4-[4-(4-Fluorphenyl)-1-(4-piperidinyl)-1H-imidazol-5-yl]-2-methoxypyrimidin [German] [ACD/IUPAC Name]
Pyrimidine, 4-[4-(4-fluorophenyl)-1-(4-piperidinyl)-1H-imidazol-5-yl]-2-methoxy- [ACD/Index Name]
[193746-75-7]
193746-75-7 [RN]
4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)-2-methoxypyrimidine
4-[5-(4-FLUOROPHENYL)-3-(PIPERIDIN-4-YL)IMIDAZOL-4-YL]-2-METHOXYPYRIMIDINE
4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-2-methoxy-pyrimidine
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      MAPK MedChem Express HY-18306
      MAPK; MedChem Express HY-18306
      p38 MAPK MedChem Express HY-18306
      SB-242235 is a potent and selective p38 MAP kinase inhibitor with IC50 of 1.0 uM. MedChem Express
      SB-242235 is a potent and selective p38 MAP kinase inhibitor with IC50 of 1.0 uM.; IC50 Value: 1.0 uM [1]; Target: p38 MAPK; in vitro: SB 242235 inhibited intracellular p38 activity, human chondrocytes were treated with different doses of SB 242235 prior to stimulation with IL-1_ for 15 min. MedChem Express HY-18306
      SB-242235 is a potent and selective p38 MAP kinase inhibitor with IC50 of 1.0 uM.;IC50 Value: 1.0 uM [1];Target: p38 MAPK;In vitro: SB 242235 inhibited intracellular p38 activity, human chondrocytes were treated with different doses of SB 242235 prior to stimulation with IL-1_ for 15 min. MAPKAP K2 was then isolated from these cells and assayed using HSP27 as a substrate. SB 242235 dose-dependently inhibited the activation of MAPKAP K2 with an IC50 of 1.0 uM [1].;In vivo: SB-242235 demonstrates generally favourable pharmacokinetic properties in all species examined(including rat, dog and monkey). Systemic plasma clearance was high in rat, but in the non-rodent species SB-242235 demonstrated low to moderate clearance with plasma half-lives > 4h. Oral bioavailability in each preclinical species was high. In rat and monkey, SB-242235 demonstrated non-linear elimination kinetics that manifested as a decrease in clearance with increasing dose and apparent oral bioavailability > 100% at MedChem Express HY-18306

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 568.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.5±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 97.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.15
Polar Surface Area: 65 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 262.5±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.94E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  57.04
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3080.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.886E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -11.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0551
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9776  (months      )
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0560
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0032
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.59E-007 Pa (1.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.6 
       Octanol/air (Koa) model:  555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.3001 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.852E+004
      Log Koc:  4.586 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.026 (BCF = 106.2)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.935E+010  hours   (1.223E+009 days)
    Half-Life from Model Lake : 3.202E+011  hours   (1.334E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000128        2.27         1000       
   Water     9.14            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.87            1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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