7-methoxy-N,N-dimethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 680589
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)c1cnccc1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C22H19N5O2/c1-27(2)22(28)18-10-19(26-20-9-16(29-3)6-7-17(18)20)15-12-24-21(25-13-15)14-5-4-8-23-11-14/h4-13H,1-3H3
• InChIKey: PKFOTDMBKULDJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N,N-dimethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: 7-methoxy-N,N-dimethyl-2-[2-(pyridin-3-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: 7-methoxy-N,N-dimethyl-2-(2-pyridin-3-ylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4066691
• LogD (pH = 7.4): 2.4152303
• Log P: 2.4153407
• 摩尔折射率: 119.997 cm^3
• 极化性: 44.570133 Å^3
• 极化表面积: 81.1 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: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.31
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 4