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

• ChemBase编号: 764132
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(C(=O)N(C(C)C)C)c2c(nc(c1)c1cnc(nc1)CC)c(ccc2)C
• Canonical SMILES: CCc1ncc(cn1)c1cc(C(=O)N(C(C)C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H24N4O/c1-6-19-22-11-15(12-23-19)18-10-17(21(26)25(5)13(2)3)16-9-7-8-14(4)20(16)24-18/h7-13H,6H2,1-5H3
• InChIKey: NVJUMECQQACPOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9108105
• LogD (pH = 7.4): 3.9109066
• Log P: 3.9109077
• 摩尔折射率: 103.7395 cm^3
• 极化性: 41.7466 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: 2.99
• LOG S: -4.29
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4