N-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 430146
• 分子式: C23H20FN5O
• 平均质量: 401.4362032
• 单一同位素质量: 401.16518851
• SMILES: c1(C(=O)N(Cc2ccncc2)CC)c2c(nc(c1)c1cnc(nc1)C)ccc(c2)F
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cc(F)cc2)c1cnc(nc1)C)Cc1ccncc1
• InChI: InChI=1S/C23H20FN5O/c1-3-29(14-16-6-8-25-9-7-16)23(30)20-11-22(17-12-26-15(2)27-13-17)28-21-5-4-18(24)10-19(20)21/h4-13H,3,14H2,1-2H3
• InChIKey: PXSRNJTZXNKVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
• 别名: N-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.880094
• LogD (pH = 7.4): 2.9890487
• Log P: 2.990681
• 摩尔折射率: 112.3247 cm^3
• 极化性: 44.581852 Å^3
• 极化表面积: 71.87 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: 0
• Log P: 2.48
• LOG S: -2.94
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5