2-(2-tert-butylpyrimidin-5-yl)-7-fluoro-N-methyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 588207
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)C(C)(C)C)cc(cc2)F)N(C(C)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(C(C)C)C)c1cnc(nc1)C(C)(C)C
• InChI: InChI=1S/C22H25FN4O/c1-13(2)27(6)20(28)17-10-18(26-19-9-15(23)7-8-16(17)19)14-11-24-21(25-12-14)22(3,4)5/h7-13H,1-6H3
• InChIKey: GUCUNTDADYREOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-tert-butylpyrimidin-5-yl)-7-fluoro-N-methyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(2-tert-butylpyrimidin-5-yl)-7-fluoro-N-isopropyl-N-methylquinoline-4-carboxamide
• 别名: 2-(2-tert-butylpyrimidin-5-yl)-7-fluoro-N-isopropyl-N-methylquinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.68461
• LogD (pH = 7.4): 4.684647
• Log P: 4.6846476
• 摩尔折射率: 107.9902 cm^3
• 极化性: 43.260365 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.9
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4