N-benzyl-1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 774879
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12c(nc(nc1N1CCC(C(=O)NCc3ccccc3)CC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCC(CC2)C(=O)NCc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H26N6O/c1-3-18-24-19-17(14-23-26(19)2)20(25-18)27-11-9-16(10-12-27)21(28)22-13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H,22,28)
• InChIKey: HQIMEUOADAMHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-benzyl-1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-benzyl-1-(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.146628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9428737
• LogD (pH = 7.4): 3.0503538
• Log P: 3.051913
• 摩尔折射率: 121.6128 cm^3
• 极化性: 41.656372 Å^3
• 极化表面积: 75.94 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: 0.82
• LOG S: -2.66
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5