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

• ChemBase编号: 816995
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H22N4O/c1-4-18-20-7-9-23(18)10-8-21-19(24)16-12-14(3)22-17-6-5-13(2)11-15(16)17/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,21,24)
• InChIKey: HEUHEABBUBIFEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.202824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5819181
• LogD (pH = 7.4): 2.3855407
• Log P: 2.580536
• 摩尔折射率: 94.5952 cm^3
• 极化性: 37.013737 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: 2.37
• LOG S: -3.58
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5