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

• ChemBase编号: 791387
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)NC(c1ncc[nH]1)C
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C18H20N4O/c1-4-13-5-6-16-14(10-13)15(9-11(2)21-16)18(23)22-12(3)17-19-7-8-20-17/h5-10,12H,4H2,1-3H3,(H,19,20)(H,22,23)
• InChIKey: PUMZLLLGUMANAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.538686
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9418055
• LogD (pH = 7.4): 2.521045
• Log P: 2.5425107
• 摩尔折射率: 89.5764 cm^3
• 极化性: 35.246357 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.42
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4