6-ethyl-N,1-dimethyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 542355
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c12c(nc(nc1N(Cc1cn(nc1)C(C)C)C)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N(Cc2cnn(c2)C(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H23N7/c1-6-14-19-15(13-8-17-22(5)16(13)20-14)21(4)9-12-7-18-23(10-12)11(2)3/h7-8,10-11H,6,9H2,1-5H3
• InChIKey: NHPBCVRVGUVCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,1-dimethyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-[(1-isopropylpyrazol-4-yl)methyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-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): 2.5472362
• LogD (pH = 7.4): 2.6517322
• Log P: 2.6532428
• 摩尔折射率: 114.5828 cm^3
• 极化性: 34.22066 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 1.09
• LOG S: -2.42
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5