ChemSpider 2D Image | (1R,2S)-2-{[8-Oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile | C16H15N7O

(1R,2S)-2-{[8-Oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile

  • Molecular FormulaC16H15N7O
  • Average mass321.337 Da
  • Monoisotopic mass321.133820 Da
  • ChemSpider ID35033700

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2S)-2-{[8-Oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentancarbonitril [German] [ACD/IUPAC Name]
(1R,2S)-2-{[8-Oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile [ACD/IUPAC Name]
(1R,2S)-2-{[8-Oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile [French] [ACD/IUPAC Name]
Cyclopentanecarbonitrile, 2-[[5,8-dihydro-8-oxo-2-(1H-pyrazol-4-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-, (1R,2S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 616.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.4±34.3 °C
Index of Refraction: 1.831
Molar Refractivity: 87.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.65
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 36.56
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 36.28
Polar Surface Area: 120 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 75.2±7.0 dyne/cm
Molar Volume: 198.4±7.0 cm3

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