7-fluoro-N,N-dimethyl-2-[2-(pyridin-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 329604
• 分子式: C21H16FN5O
• 平均质量: 373.3830432
• 单一同位素质量: 373.13388838
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)c1ncccc1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H16FN5O/c1-27(2)21(28)16-10-18(26-19-9-14(22)6-7-15(16)19)13-11-24-20(25-12-13)17-5-3-4-8-23-17/h3-12H,1-2H3
• InChIKey: PJNOKZDWDXJERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,N-dimethyl-2-[2-(pyridin-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,N-dimethyl-2-[2-(pyridin-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: 7-fluoro-N,N-dimethyl-2-(2-pyridin-2-ylpyrimidin-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): 3.145453
• LogD (pH = 7.4): 3.145508
• Log P: 3.1455088
• 摩尔折射率: 113.3782 cm^3
• 极化性: 41.68021 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.34
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3