1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 571222
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(nc(nc1N1CCC(C(=O)N)CC1)CCc1ccccc1)n(nc2)C
• Canonical SMILES: NC(=O)C1CCN(CC1)c1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C20H24N6O/c1-25-19-16(13-22-25)20(26-11-9-15(10-12-26)18(21)27)24-17(23-19)8-7-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H2,21,27)
• InChIKey: RVDWQKSIBZHBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
• 别名: 1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.663698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5591185
• LogD (pH = 7.4): 2.666317
• Log P: 2.6678717
• 摩尔折射率: 116.7995 cm^3
• 极化性: 39.74107 Å^3
• 极化表面积: 89.93 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: 1
• Log P: 0.5
• LOG S: -2.28
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5