2-cyclopentyl-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 658816
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNc1nc(nc2c1CNC2)C1CCCC1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CC1)CNc1nc(nc2c1CNC2)C1CCCC1
• InChI: InChI=1S/C21H30N6/c1-14-9-15(2)27(26-14)13-21(7-8-21)12-23-20-17-10-22-11-18(17)24-19(25-20)16-5-3-4-6-16/h9,16,22H,3-8,10-13H2,1-2H3,(H,23,24,25)
• InChIKey: AQUMQHVYMWETGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-cyclopentyl-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-cyclopentyl-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.516314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.945116
• LogD (pH = 7.4): 2.5424967
• Log P: 2.8477356
• 摩尔折射率: 120.2917 cm^3
• 极化性: 40.87425 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.03
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6