7-fluoro-N,N-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 429451
• 分子式: C20H16FN5OS
• 平均质量: 393.4373432
• 单一同位素质量: 393.10595938
• SMILES: c1(nc(sc1)C)c1ncc(c2nc3c(c(C(=O)N(C)C)c2)ccc(c3)F)cn1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnc(nc1)c1csc(n1)C
• InChI: InChI=1S/C20H16FN5OS/c1-11-24-18(10-28-11)19-22-8-12(9-23-19)16-7-15(20(27)26(2)3)14-5-4-13(21)6-17(14)25-16/h4-10H,1-3H3
• InChIKey: IPETVGWHHKUNAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,N-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,N-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: 7-fluoro-N,N-dimethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-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): 3.1714444
• LogD (pH = 7.4): 3.1714544
• Log P: 3.1714547
• 摩尔折射率: 115.1842 cm^3
• 极化性: 42.10719 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: 1.96
• LOG S: -3.75
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3