ChemSpider 2D Image | N~8~-(Cyclopropylmethyl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-yl]-N~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine | C22H26N8S

N8-(Cyclopropylmethyl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-yl]-N4-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine

  • Molecular FormulaC22H26N8S
  • Average mass434.560 Da
  • Monoisotopic mass434.200104 Da
  • ChemSpider ID34892397

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

N8-(Cyclopropylmethyl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-yl]-N4-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidin-4,8-diamin [German] [ACD/IUPAC Name]
N8-(Cyclopropylmethyl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-yl]-N4-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine [ACD/IUPAC Name]
N8-(Cyclopropylméthyl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-yl]-N4-[2-(méthylsulfanyl)phényl]pyrimido[5,4-d]pyrimidine-4,8-diamine [French] [ACD/IUPAC Name]
Pyrimido[5,4-d]pyrimidine-4,8-diamine, N8-(cyclopropylmethyl)-2-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-yl]-N4-[2-(methylthio)phenyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 660.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.3±34.3 °C
Index of Refraction: 1.741
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.71
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 15.29
ACD/KOC (pH 7.4): 162.46
Polar Surface Area: 116 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 86.1±5.0 dyne/cm
Molar Volume: 305.0±5.0 cm3

Click to predict properties on the Chemicalize site


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