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

• ChemBase编号: 755725
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CCN(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncnc2c1c(C)cc(n2)C)NC1CCCCC1
• InChI: InChI=1S/C21H30N6O/c1-14-12-15(2)24-19-18(14)20(23-13-22-19)25-17-8-10-27(11-9-17)21(28)26-16-6-4-3-5-7-16/h12-13,16-17H,3-11H2,1-2H3,(H,26,28)(H,22,23,24,25)
• InChIKey: LWGMOGSMPZIGTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.916311
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1769764
• LogD (pH = 7.4): 2.187389
• Log P: 2.1875234
• 摩尔折射率: 112.6663 cm^3
• 极化性: 42.135365 Å^3
• 极化表面积: 83.04 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: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.54
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 3