7-fluoro-N-methyl-N-(propan-2-yl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide

• ChemBase编号: 791908
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)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
• InChI: InChI=1S/C21H23FN4O/c1-12(2)20-23-10-14(11-24-20)18-9-17(21(27)26(5)13(3)4)16-7-6-15(22)8-19(16)25-18/h6-13H,1-5H3
• InChIKey: ULOOTHFZKZRPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-methyl-N-(propan-2-yl)-2-[2-(propan-2-yl)pyrimidin-5-yl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-isopropyl-2-(2-isopropylpyrimidin-5-yl)-N-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-isopropyl-2-(2-isopropylpyrimidin-5-yl)-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): 4.094683
• LogD (pH = 7.4): 4.0947328
• Log P: 4.094733
• 摩尔折射率: 103.4892 cm^3
• 极化性: 41.416245 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: 3.03
• LOG S: -4.46
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4