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

• ChemBase编号: 513784
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(NC(=O)c1cc(C)nc2c1cccc2C)Cn1cncc1
• InChI: InChI=1S/C19H22N4O/c1-4-15(11-23-9-8-20-12-23)22-19(24)17-10-14(3)21-18-13(2)6-5-7-16(17)18/h5-10,12,15H,4,11H2,1-3H3,(H,22,24)
• InChIKey: HPLMLPQVQGVFCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3351965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1603835
• LogD (pH = 7.4): 2.628884
• Log P: 2.6960328
• 摩尔折射率: 94.4704 cm^3
• 极化性: 37.09485 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: 2.64
• LOG S: -3.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5