6-fluoro-N-methyl-N-(pyridin-2-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 402458
• 分子式: C21H16FN5O
• 平均质量: 373.3830432
• 单一同位素质量: 373.13388838
• SMILES: c1(C(=O)N(Cc2ncccc2)C)c2c(nc(c1)c1cncnc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cncnc1)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C21H16FN5O/c1-27(12-16-4-2-3-7-25-16)21(28)18-9-20(14-10-23-13-24-11-14)26-19-6-5-15(22)8-17(18)19/h2-11,13H,12H2,1H3
• InChIKey: HJZCWTSWVBKREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-N-(pyridin-2-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-N-(pyridin-2-ylmethyl)-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-N-(pyridin-2-ylmethyl)-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): 2.2517335
• LogD (pH = 7.4): 2.269205
• Log P: 2.2694328
• 摩尔折射率: 102.4295 cm^3
• 极化性: 40.975292 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: 1.45
• LOG S: -1.86
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4