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

• ChemBase编号: 343387
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCn1cncc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCn1cncc1
• InChI: InChI=1S/C18H20N4O/c1-3-14-4-5-17-15(11-14)16(10-13(2)21-17)18(23)20-7-9-22-8-6-19-12-22/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,20,23)
• InChIKey: PTSMTMPQFDXYQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.187496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6643062
• LogD (pH = 7.4): 2.1340485
• Log P: 2.201504
• 摩尔折射率: 90.1286 cm^3
• 极化性: 35.24781 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.4
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5