3-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)-N-methylpropanamide

• ChemBase编号: 488761
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c12c(nc(nc1N(CCC(=O)NC)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CNC(=O)CCN(c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C16H24N6O/c1-17-13(23)8-9-21(2)15-12-10-18-22(3)16(12)20-14(19-15)11-6-4-5-7-11/h10-11H,4-9H2,1-3H3,(H,17,23)
• InChIKey: LVRAXXBWMBPHQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)-N-methylpropanamide
• IUPAC传统名: 3-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)-N-methylpropanamide
• 别名: N~3~-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.497436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8896445
• LogD (pH = 7.4): 1.889735
• Log P: 1.889736
• 摩尔折射率: 101.3766 cm^3
• 极化性: 33.915844 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.88
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5