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

• ChemBase编号: 524978
• 分子式: C21H16ClN5O
• 平均质量: 389.83764
• 单一同位素质量: 389.10433784
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)c1cnccc1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H16ClN5O/c1-27(2)21(28)17-9-18(26-19-8-15(22)5-6-16(17)19)14-11-24-20(25-12-14)13-4-3-7-23-10-13/h3-12H,1-2H3
• InChIKey: DSAIQKKOYKFRMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1670256
• LogD (pH = 7.4): 3.1755037
• Log P: 3.175613
• 摩尔折射率: 118.3386 cm^3
• 极化性: 43.90205 Å^3
• 极化表面积: 71.87 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: 0
• Log P: 2.02
• LOG S: -3.77
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3