2-{[(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amino]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 564918
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n(ccn1)C)CN(Cc1nc2c(c(c1)O)cc(cc2)C)CCO
• Canonical SMILES: OCCN(Cc1nccn1C)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H22N4O2/c1-13-3-4-16-15(9-13)17(24)10-14(20-16)11-22(7-8-23)12-18-19-5-6-21(18)2/h3-6,9-10,23H,7-8,11-12H2,1-2H3,(H,20,24)
• InChIKey: CSKKYWLQKUETAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amino]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[(2-hydroxyethyl)[(1-methylimidazol-2-yl)methyl]amino]methyl}-6-methylquinolin-4-ol
• 别名: 2-({(2-hydroxyethyl)[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.24267
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97846836
• LogD (pH = 7.4): 1.5550319
• Log P: 1.5763688
• 摩尔折射率: 93.1053 cm^3
• 极化性: 36.98976 Å^3
• 极化表面积: 74.41 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: 5
• 质子供体: 2
• Log P: 2.68
• LOG S: -2.86
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 6