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

• ChemBase编号: 765688
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)N1CCOCC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C21H23N5O3/c1-25(2)20(27)17-11-18(24-19-10-15(28-3)4-5-16(17)19)14-12-22-21(23-13-14)26-6-8-29-9-7-26/h4-5,10-13H,6-9H2,1-3H3
• InChIKey: FHZLGJAEBNHNRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9487177
• LogD (pH = 7.4): 1.9491113
• Log P: 1.9491163
• 摩尔折射率: 110.1919 cm^3
• 极化性: 43.609245 Å^3
• 极化表面积: 80.68 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: 1.41
• LOG S: -3.28
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 4