2-(2-aminopyrimidin-5-yl)-N,8-dimethyl-N-[1-(pyridin-2-yl)propan-2-yl]quinoline-4-carboxamide

• ChemBase编号: 716160
• 分子式: C24H24N6O
• 平均质量: 412.48696
• 单一同位素质量: 412.20115942
• SMILES: c1(C(=O)N(C(Cc2ncccc2)C)C)c2c(nc(c1)c1cnc(nc1)N)c(ccc2)C
• Canonical SMILES: CC(N(C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)N)C)Cc1ccccn1
• InChI: InChI=1S/C24H24N6O/c1-15-7-6-9-19-20(12-21(29-22(15)19)17-13-27-24(25)28-14-17)23(31)30(3)16(2)11-18-8-4-5-10-26-18/h4-10,12-14,16H,11H2,1-3H3,(H2,25,27,28)
• InChIKey: JJEIYUUIQGLCIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminopyrimidin-5-yl)-N,8-dimethyl-N-[1-(pyridin-2-yl)propan-2-yl]quinoline-4-carboxamide
• IUPAC传统名: 2-(2-aminopyrimidin-5-yl)-N,8-dimethyl-N-[1-(pyridin-2-yl)propan-2-yl]quinoline-4-carboxamide
• 别名: 2-(2-aminopyrimidin-5-yl)-N,8-dimethyl-N-(1-methyl-2-pyridin-2-ylethyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.308306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0995848
• LogD (pH = 7.4): 3.143016
• Log P: 3.1436
• 摩尔折射率: 121.0189 cm^3
• 极化性: 47.948986 Å^3
• 极化表面积: 97.89 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: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.65
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 5