7-fluoro-N-methyl-N-[(6-methylpyridin-2-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 677204
• 分子式: C23H20FN5O
• 平均质量: 401.4362032
• 单一同位素质量: 401.16518851
• SMILES: c1(C(=O)N(Cc2nc(ccc2)C)C)c2c(nc(c1)c1cnc(nc1)C)cc(cc2)F
• Canonical SMILES: Cc1ncc(cn1)c1nc2cc(F)ccc2c(c1)C(=O)N(Cc1cccc(n1)C)C
• InChI: InChI=1S/C23H20FN5O/c1-14-5-4-6-18(27-14)13-29(3)23(30)20-10-21(16-11-25-15(2)26-12-16)28-22-9-17(24)7-8-19(20)22/h4-12H,13H2,1-3H3
• InChIKey: MWNLLTZZFJAQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-methyl-N-[(6-methylpyridin-2-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-methyl-N-[(6-methylpyridin-2-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• 别名: 7-fluoro-N-methyl-N-[(6-methylpyridin-2-yl)methyl]-2-(2-methylpyrimidin-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): 2.9152615
• LogD (pH = 7.4): 2.9995456
• Log P: 3.0007353
• 摩尔折射率: 111.6454 cm^3
• 极化性: 44.5054 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.92
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4