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

• ChemBase编号: 347153
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c12c(nc(nc1N(Cc1n(ccn1)Cc1ccccc1)C)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N(Cc2nccn2Cc2ccccc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H23N7/c1-4-17-23-19(16-12-22-26(3)20(16)24-17)25(2)14-18-21-10-11-27(18)13-15-8-6-5-7-9-15/h5-12H,4,13-14H2,1-3H3
• InChIKey: WEVBINWJTUXQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-6-ethyl-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-6-ethyl-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-6-ethyl-N,1-dimethyl-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): 2.8955455
• LogD (pH = 7.4): 3.5051694
• Log P: 3.5221248
• 摩尔折射率: 118.3031 cm^3
• 极化性: 40.139397 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 1.53
• LOG S: -3.14
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6