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

• ChemBase编号: 794400
• 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)CC)C(=O)NCCCn1cncc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C19H22N4O/c1-3-15-5-6-18-16(12-15)17(11-14(2)22-18)19(24)21-7-4-9-23-10-8-20-13-23/h5-6,8,10-13H,3-4,7,9H2,1-2H3,(H,21,24)
• InChIKey: BNSBQTBJEKHBHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.208537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7231181
• LogD (pH = 7.4): 2.1927285
• Log P: 2.2614636
• 摩尔折射率: 94.994 cm^3
• 极化性: 37.092766 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: 2.51
• LOG S: -3.69
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6