ChemSpider 2D Image | N-Benzyl-1-[(2R)-2-chloro-2-phenylethyl]-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C21H20ClN5S

N-Benzyl-1-[(2R)-2-chloro-2-phenylethyl]-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC21H20ClN5S
  • Average mass409.935 Da
  • Monoisotopic mass409.112793 Da
  • ChemSpider ID32788402
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-[(2R)-2-chloro-2-phenylethyl]-6-(methylthio)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-[(2R)-2-chlor-2-phenylethyl]-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-Benzyl-1-[(2R)-2-chloro-2-phenylethyl]-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-Benzyl-1-[(2R)-2-chloro-2-phényléthyl]-6-(méthylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 629.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.3±34.3 °C
Index of Refraction: 1.686
Molar Refractivity: 117.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2221.96
ACD/KOC (pH 5.5): 8638.16
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2235.68
ACD/KOC (pH 7.4): 8691.47
Polar Surface Area: 81 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 309.0±7.0 cm3

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