6-fluoro-N-methyl-N-[(6-methylpyridin-2-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 668913
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(C(=O)N(Cc2nc(ccc2)C)C)c2c(nc(c3c[nH]nc3)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1c[nH]nc1)C(=O)N(Cc1cccc(n1)C)C
• InChI: InChI=1S/C21H18FN5O/c1-13-4-3-5-16(25-13)12-27(2)21(28)18-9-20(14-10-23-24-11-14)26-19-7-6-15(22)8-17(18)19/h3-11H,12H2,1-2H3,(H,23,24)
• InChIKey: IOKVVXFUTOQNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-N-[(6-methylpyridin-2-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-N-[(6-methylpyridin-2-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-N-[(6-methylpyridin-2-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.291732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5433426
• LogD (pH = 7.4): 2.627306
• Log P: 2.6284974
• 摩尔折射率: 104.0441 cm^3
• 极化性: 41.33533 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.87
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4