2-(2-aminopyrimidin-5-yl)-N-cyclohexyl-N-ethyl-8-methylquinoline-4-carboxamide

• ChemBase编号: 597717
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(C(=O)N(C2CCCCC2)CC)c2c(nc(c1)c1cnc(nc1)N)c(ccc2)C
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)N)C1CCCCC1
• InChI: InChI=1S/C23H27N5O/c1-3-28(17-9-5-4-6-10-17)22(29)19-12-20(16-13-25-23(24)26-14-16)27-21-15(2)8-7-11-18(19)21/h7-8,11-14,17H,3-6,9-10H2,1-2H3,(H2,24,25,26)
• InChIKey: GNNGKGCUXOZNSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-N-cyclohexyl-N-ethyl-8-methylquinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-N-cyclohexyl-N-ethyl-8-methylquinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-N-cyclohexyl-N-ethyl-8-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.308289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.05706
• LogD (pH = 7.4): 4.0578084
• Log P: 4.057818
• 摩尔折射率: 115.73 cm^3
• 极化性: 45.894062 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.19
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 4