ChemSpider 2D Image | (1R,9S)-5-Amino-12-methyl-3-[2-(1-piperidinyl)-5-pyrimidinyl]-6,12-diazatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-triene-4-carbonitrile | C21H25N7

(1R,9S)-5-Amino-12-methyl-3-[2-(1-piperidinyl)-5-pyrimidinyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile

  • Molecular FormulaC21H25N7
  • Average mass375.470 Da
  • Monoisotopic mass375.217133 Da
  • ChemSpider ID29663137

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,9S)-5-Amino-12-methyl-3-[2-(1-piperidinyl)-5-pyrimidinyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-carbonitril [German] [ACD/IUPAC Name]
(1R,9S)-5-Amino-12-methyl-3-[2-(1-piperidinyl)-5-pyrimidinyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile [ACD/IUPAC Name]
(1R,9S)-5-Amino-12-méthyl-3-[2-(1-pipéridinyl)-5-pyrimidinyl]-6,12-diazatricyclo[7.2.1.02,7]dodéca-2,4,6-triène-4-carbonitrile [French] [ACD/IUPAC Name]
5,8-Imino-5H-cyclohepta[b]pyridine-3-carbonitrile, 2-amino-6,7,8,9-tetrahydro-10-methyl-4-[2-(1-piperidinyl)-5-pyrimidinyl]-, (5R,8S)- [ACD/Index Name]
(5R*,8S*)-2-amino-10-methyl-4-(2-piperidin-1-ylpyrimidin-5-yl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

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

Density: 1.4±0.1 g/cm3
Boiling Point: 606.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 320.9±34.3 °C
Index of Refraction: 1.687
Molar Refractivity: 105.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 18.15
ACD/KOC (pH 5.5): 172.72
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 90.94
ACD/KOC (pH 7.4): 865.34
Polar Surface Area: 95 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 82.5±5.0 dyne/cm
Molar Volume: 277.1±5.0 cm3

Click to predict properties on the Chemicalize site


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