N-[2-(1H-imidazol-4-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide

• ChemBase编号: 678864
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H18N4O/c1-11-3-4-16-13(7-11)8-15(12(2)21-16)17(22)19-6-5-14-9-18-10-20-14/h3-4,7-10H,5-6H2,1-2H3,(H,18,20)(H,19,22)
• InChIKey: VYTYZZHMSNGWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.090457
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.96967566
• LogD (pH = 7.4): 1.722268
• Log P: 1.7744961
• 摩尔折射率: 85.3317 cm^3
• 极化性: 33.401737 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: 1.7
• LOG S: -2.8
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4