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

• ChemBase编号: 672158
• 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)c1ncccc1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H19N5O2/c1-27(2)22(28)17-11-19(26-20-10-15(29-3)7-8-16(17)20)14-12-24-21(25-13-14)18-6-4-5-9-23-18/h4-13H,1-3H3
• InChIKey: QMCCDSQHJNHXMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N,N-dimethyl-2-[2-(pyridin-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: 7-methoxy-N,N-dimethyl-2-[2-(pyridin-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: 7-methoxy-N,N-dimethyl-2-(2-pyridin-2-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): 2.8023262
• LogD (pH = 7.4): 2.8024523
• Log P: 2.802454
• 摩尔折射率: 119.625 cm^3
• 极化性: 44.577534 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: 1.74
• LOG S: -3.49
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 4