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

• ChemBase编号: 674273
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(n(ccn1)C)CN(Cc1nc2c(c(c1)O)cc(cc2)F)CCO
• Canonical SMILES: OCCN(Cc1nccn1C)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H19FN4O2/c1-21-5-4-19-17(21)11-22(6-7-23)10-13-9-16(24)14-8-12(18)2-3-15(14)20-13/h2-5,8-9,23H,6-7,10-11H2,1H3,(H,20,24)
• InChIKey: QPYMIROZQDMRKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.941834
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6110876
• LogD (pH = 7.4): 1.1831409
• Log P: 1.2056494
• 摩尔折射率: 88.2805 cm^3
• 极化性: 34.877144 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: 2.3
• LOG S: -2.56
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 6