2-(2-ethylpyrimidin-5-yl)-7,8-dimethyl-N-(propan-2-yl)quinoline-4-carboxamide

• ChemBase编号: 373498
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c12nc(cc(C(=O)NC(C)C)c1ccc(c2C)C)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)c1cc(C(=O)NC(C)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C21H24N4O/c1-6-19-22-10-15(11-23-19)18-9-17(21(26)24-12(2)3)16-8-7-13(4)14(5)20(16)25-18/h7-12H,6H2,1-5H3,(H,24,26)
• InChIKey: WISHFNMYDKXCCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylpyrimidin-5-yl)-7,8-dimethyl-N-(propan-2-yl)quinoline-4-carboxamide
• IUPAC传统名: 2-(2-ethylpyrimidin-5-yl)-N-isopropyl-7,8-dimethylquinoline-4-carboxamide
• 别名: 2-(2-ethylpyrimidin-5-yl)-N-isopropyl-7,8-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.525546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.174967
• LogD (pH = 7.4): 4.175126
• Log P: 4.175128
• 摩尔折射率: 103.884 cm^3
• 极化性: 41.66438 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 4.08
• LOG S: -5.22
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4