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

• ChemBase编号: 784818
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(N3CC(C(=O)N)CCC3)nc(nc1n(nc2)C)CCc1ccccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)c1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C20H24N6O/c1-25-19-16(12-22-25)20(26-11-5-8-15(13-26)18(21)27)24-17(23-19)10-9-14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H2,21,27)
• InChIKey: HYNWOFWZTLMRJI-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-3-carboxamide
• IUPAC传统名: 1-[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• 别名: 1-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.905951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7066019
• LogD (pH = 7.4): 2.8122816
• Log P: 2.8138113
• 摩尔折射率: 116.6455 cm^3
• 极化性: 39.741062 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: 0.53
• LOG S: -2.31
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5