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

• ChemBase编号: 674824
• 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)C)C(=O)NCCCn1cncc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C18H20N4O/c1-13-4-5-17-15(10-13)16(11-14(2)21-17)18(23)20-6-3-8-22-9-7-19-12-22/h4-5,7,9-12H,3,6,8H2,1-2H3,(H,20,23)
• InChIKey: PTQCKQWVULMWRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.223867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2783856
• LogD (pH = 7.4): 1.7481577
• Log P: 1.816895
• 摩尔折射率: 90.393 cm^3
• 极化性: 35.248623 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: 1.98
• LOG S: -3.14
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5