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Search term: PLSOHYMTXJFTJD-DEOSSOPVSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | N-[(1R)-2-({5-Chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methyl-4-pyrimidinyl}amino)-1-phenylethyl]-4-(1-piperazinyl)butanamide | C28H37ClN8O

N-[(1R)-2-({5-Chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methyl-4-pyrimidinyl}amino)-1-phenylethyl]-4-(1-piperazinyl)butanamide

  • Molecular FormulaC28H37ClN8O
  • Average mass537.099 Da
  • Monoisotopic mass536.277893 Da
  • ChemSpider ID30828958
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-Piperazinebutanamide, N-[(1R)-2-[[5-chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methyl-4-pyrimidinyl]amino]-1-phenylethyl]- [ACD/Index Name]
N-[(1R)-2-({5-Chlor-2-[5-(dimethylamino)-2-pyridinyl]-6-methyl-4-pyrimidinyl}amino)-1-phenylethyl]-4-(1-piperazinyl)butanamid [German] [ACD/IUPAC Name]
N-[(1R)-2-({5-Chloro-2-[5-(dimethylamino)-2-pyridinyl]-6-methyl-4-pyrimidinyl}amino)-1-phenylethyl]-4-(1-piperazinyl)butanamide [ACD/IUPAC Name]
N-[(1R)-2-({5-Chloro-2-[5-(diméthylamino)-2-pyridinyl]-6-méthyl-4-pyrimidinyl}amino)-1-phényléthyl]-4-(1-pipérazinyl)butanamide [French] [ACD/IUPAC Name]
10.1016/j.bmc.2013.02.023

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

Density: 1.2±0.1 g/cm3
Boiling Point: 705.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 380.5±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 153.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.11
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 5.12
ACD/KOC (pH 7.4): 34.18
Polar Surface Area: 98 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 439.6±3.0 cm3

Click to predict properties on the Chemicalize site






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