ChemSpider 2D Image | (4-Butoxyphenyl){4-[3-methyl-6-(4-methylbenzyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl}methanone | C36H40N6O2

(4-Butoxyphenyl){4-[3-methyl-6-(4-methylbenzyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl}methanone

  • Molecular FormulaC36H40N6O2
  • Average mass588.742 Da
  • Monoisotopic mass588.321289 Da
  • ChemSpider ID22785559

More details:

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

(4-Butoxyphenyl){4-[3-methyl-6-(4-methylbenzyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl}methanon [German] [ACD/IUPAC Name]
(4-Butoxyphenyl){4-[3-methyl-6-(4-methylbenzyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl}methanone [ACD/IUPAC Name]
(4-Butoxyphényl){4-[3-méthyl-6-(4-méthylbenzyl)-1-phényl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazépan-1-yl}méthanone [French] [ACD/IUPAC Name]
Methanone, (4-butoxyphenyl)[hexahydro-4-[3-methyl-6-[(4-methylphenyl)methyl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1H-1,4-diazepin-1-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 704.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 379.8±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 175.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 7087.50
ACD/KOC (pH 5.5): 15551.92
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16444.35
ACD/KOC (pH 7.4): 36083.42
Polar Surface Area: 76 Å2
Polarizability: 69.7±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 487.6±7.0 cm3

Click to predict properties on the Chemicalize site


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