N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,6,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 493687
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c(nc(cc1C(=O)NCc1n(cnc1)CC)C)c(cc(c2)C)C
• Canonical SMILES: CCn1cncc1CNC(=O)c1cc(C)nc2c1cc(C)cc2C
• InChI: InChI=1S/C19H22N4O/c1-5-23-11-20-9-15(23)10-21-19(24)17-8-14(4)22-18-13(3)6-12(2)7-16(17)18/h6-9,11H,5,10H2,1-4H3,(H,21,24)
• InChIKey: RBKHWMHGAURELK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,6,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-2,6,8-trimethylquinoline-4-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,6,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.372412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9883405
• LogD (pH = 7.4): 2.4370396
• Log P: 2.469918
• 摩尔折射率: 95.7185 cm^3
• 极化性: 36.929573 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: 3.33
• LOG S: -4.4
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4