1-(2-{[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 835196
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: c12c(c(nc(n1)c1ccncc1)NCCN1CC(C(=O)N)CCC1)c(nn2C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C20H26N8O/c1-13-16-19(23-9-11-28-10-3-4-15(12-28)17(21)29)24-18(14-5-7-22-8-6-14)25-20(16)27(2)26-13/h5-8,15H,3-4,9-12H2,1-2H3,(H2,21,29)(H,23,24,25)
• InChIKey: MWSPELVZHIAHIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-(2-{[1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.311764
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4665673
• LogD (pH = 7.4): -0.77900004
• Log P: 0.75283116
• 摩尔折射率: 134.3282 cm^3
• 极化性: 42.970028 Å^3
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.42
• LOG S: -3.03
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6