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

• ChemBase编号: 345998
• 分子式: C21H18FN5OS
• 平均质量: 407.4639232
• 单一同位素质量: 407.12160944
• SMILES: c1(C(=O)N(Cc2nc(sc2)C)C)c2c(nc(c1)c1cnc(nc1)C)cc(cc2)F
• Canonical SMILES: Cc1ncc(cn1)c1nc2cc(F)ccc2c(c1)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C21H18FN5OS/c1-12-23-8-14(9-24-12)19-7-18(17-5-4-15(22)6-20(17)26-19)21(28)27(3)10-16-11-29-13(2)25-16/h4-9,11H,10H2,1-3H3
• InChIKey: OPLFZIQTYGAUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• 别名: 7-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.824865
• LogD (pH = 7.4): 2.8259397
• Log P: 2.8259532
• 摩尔折射率: 108.8599 cm^3
• 极化性: 43.167477 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: 2.29
• LOG S: -4.13
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4