1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 378222
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12c(nc(cc2C)C)ncnc1N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C20H28N6O/c1-14-12-15(2)24-17-16(14)18(23-13-22-17)25-10-6-20(7-11-25,19(21)27)26-8-4-3-5-9-26/h12-13H,3-11H2,1-2H3,(H2,21,27)
• InChIKey: CCCBFUZDGWSJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.753939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.023105
• LogD (pH = 7.4): 0.75571066
• Log P: 1.6560477
• 摩尔折射率: 108.1309 cm^3
• 极化性: 40.68361 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.68
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3