N-[2-(1H-imidazol-1-yl)propyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 405119
• 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)c(ccc2)C)C(=O)NCC(n1cncc1)C
• Canonical SMILES: Cc1cc(C(=O)NCC(n2cncc2)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H20N4O/c1-12-5-4-6-15-16(9-13(2)21-17(12)15)18(23)20-10-14(3)22-8-7-19-11-22/h4-9,11,14H,10H2,1-3H3,(H,20,23)
• InChIKey: ANBDHDHOFTYSKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)propyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)propyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)propyl]-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.246069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.640757
• LogD (pH = 7.4): 2.1095388
• Log P: 2.1735103
• 摩尔折射率: 89.9464 cm^3
• 极化性: 35.24979 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.11
• LOG S: -3.25
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4