N-benzyl-6-ethyl-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 680123
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c12c(nc(nc1N(Cc1ccccc1)C)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N(Cc2ccccc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H19N5/c1-4-14-18-15(13-10-17-21(3)16(13)19-14)20(2)11-12-8-6-5-7-9-12/h5-10H,4,11H2,1-3H3
• InChIKey: RIJMAADPLCLBFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6-ethyl-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-benzyl-6-ethyl-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-benzyl-6-ethyl-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4439654
• LogD (pH = 7.4): 3.5487227
• Log P: 3.5502374
• 摩尔折射率: 96.512 cm^3
• 极化性: 31.975048 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.18
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4