6-ethyl-N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 435691
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCn1ccnc1CC
• InChI: InChI=1S/C20H24N4O/c1-4-15-6-7-18-16(13-15)17(12-14(3)23-18)20(25)22-9-11-24-10-8-21-19(24)5-2/h6-8,10,12-13H,4-5,9,11H2,1-3H3,(H,22,25)
• InChIKey: LAYWFEVZXLFITI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[2-(2-ethylimidazol-1-yl)ethyl]-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.187494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0266495
• LogD (pH = 7.4): 2.8301113
• Log P: 3.0251045
• 摩尔折射率: 99.1962 cm^3
• 极化性: 38.85795 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.13
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6