N-ethyl-6-fluoro-N-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 714170
• 分子式: C21H18FN5OS
• 平均质量: 407.4639232
• 单一同位素质量: 407.12160944
• SMILES: c1(nc(sc1)C)c1ncc(c2nc3c(c(C(=O)N(CC)C)c2)cc(cc3)F)cn1
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cc(F)cc2)c1cnc(nc1)c1csc(n1)C)C
• InChI: InChI=1S/C21H18FN5OS/c1-4-27(3)21(28)16-8-18(26-17-6-5-14(22)7-15(16)17)13-9-23-20(24-10-13)19-11-29-12(2)25-19/h5-11H,4H2,1-3H3
• InChIKey: GAGJQHVZHJNYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-fluoro-N-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-6-fluoro-N-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• 别名: N-ethyl-6-fluoro-N-methyl-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): 3.521234
• LogD (pH = 7.4): 3.5212386
• Log P: 3.5212386
• 摩尔折射率: 119.9328 cm^3
• 极化性: 43.94897 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: 2.49
• LOG S: -4.3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4