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

• ChemBase编号: 620450
• 分子式: C22H18FN5O
• 平均质量: 387.4096232
• 单一同位素质量: 387.14953844
• SMILES: c1(C(=O)N(Cc2nc(ccc2)C)C)c2c(nc(c1)c1cncnc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cncnc1)C(=O)N(Cc1cccc(n1)C)C
• InChI: InChI=1S/C22H18FN5O/c1-14-4-3-5-17(26-14)12-28(2)22(29)19-9-21(15-10-24-13-25-11-15)27-20-7-6-16(23)8-18(19)20/h3-11,13H,12H2,1-2H3
• InChIKey: YZBUJBNTSYHHHD-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-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-N-[(6-methylpyridin-2-yl)methyl]-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-N-[(6-methylpyridin-2-yl)methyl]-2-pyrimidin-5-ylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3156912
• LogD (pH = 7.4): 2.3996177
• Log P: 2.4008029
• 摩尔折射率: 107.021 cm^3
• 极化性: 42.7415 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: 1.95
• LOG S: -2.39
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4