N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 628772
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12c(nc(nc1N(CC1N(CCC1)C)C)CCc1ccccc1)n(nc2)C
• Canonical SMILES: CN1CCCC1CN(c1nc(CCc2ccccc2)nc2c1cnn2C)C
• InChI: InChI=1S/C21H28N6/c1-25-13-7-10-17(25)15-26(2)20-18-14-22-27(3)21(18)24-19(23-20)12-11-16-8-5-4-6-9-16/h4-6,8-9,14,17H,7,10-13,15H2,1-3H3
• InChIKey: IYLNHQKVKMYOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-N-[(1-methyl-2-pyrrolidinyl)methyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.56458664
• LogD (pH = 7.4): 2.230762
• Log P: 3.8384347
• 摩尔折射率: 121.8257 cm^3
• 极化性: 41.912033 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.3
• LOG S: -2.81
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6