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

• ChemBase编号: 539813
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: c12c(nc(nc1N(Cc1n(ccn1)Cc1ccccc1)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2nccn2Cc2ccccc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H25N7/c1-4-8-18-24-20(17-13-23-27(3)21(17)25-18)26(2)15-19-22-11-12-28(19)14-16-9-6-5-7-10-16/h5-7,9-13H,4,8,14-15H2,1-3H3
• InChIKey: WEAXCXMXRNSSTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-N,1-dimethyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N,1-dimethyl-6-propyl-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): 3.3225923
• LogD (pH = 7.4): 3.9255214
• Log P: 3.942364
• 摩尔折射率: 122.9041 cm^3
• 极化性: 41.98224 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -5.5
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7