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

• ChemBase编号: 400076
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C(=O)(c1c2c(nc(c1)c1cnc(nc1)CC)cc(cc2C)C)N(C(C)C)CC
• Canonical SMILES: CCc1ncc(cn1)c1nc2cc(C)cc(c2c(c1)C(=O)N(C(C)C)CC)C
• InChI: InChI=1S/C23H28N4O/c1-7-21-24-12-17(13-25-21)19-11-18(23(28)27(8-2)14(3)4)22-16(6)9-15(5)10-20(22)26-19/h9-14H,7-8H2,1-6H3
• InChIKey: KCSGLYBRVZYJAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7601485
• LogD (pH = 7.4): 4.760494
• Log P: 4.760499
• 摩尔折射率: 113.5293 cm^3
• 极化性: 45.35713 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.37
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5