ChemSpider 2D Image | (trans-4-{2-[(1R)-1-Hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile | C18H21N5O

(trans-4-{2-[(1R)-1-Hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile

  • Molecular FormulaC18H21N5O
  • Average mass323.392 Da
  • Monoisotopic mass323.174622 Da
  • ChemSpider ID30827438
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(trans-4-{2-[(1R)-1-Hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitril [German] [ACD/IUPAC Name]
(trans-4-{2-[(1R)-1-Hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acetonitrile [ACD/IUPAC Name]
(trans-4-{2-[(1R)-1-Hydroxyéthyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)acétonitrile [French] [ACD/IUPAC Name]
Cyclohexaneacetonitrile, 4-[2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl]-, trans- [ACD/Index Name]
10.1021/jm4004895
1J6

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

Density: 1.4±0.1 g/cm3
Boiling Point: 641.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 341.8±28.7 °C
Index of Refraction: 1.737
Molar Refractivity: 91.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.68
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 17.11
ACD/KOC (pH 7.4): 242.36
Polar Surface Area: 91 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 226.4±7.0 cm3

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