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

• ChemBase编号: 376847
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: n1(c(ncc1)C)c1c(CNCc2nc3c(c(c2)O)cc(cc3)F)cccc1
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C21H19FN4O/c1-14-24-8-9-26(14)20-5-3-2-4-15(20)12-23-13-17-11-21(27)18-10-16(22)6-7-19(18)25-17/h2-11,23H,12-13H2,1H3,(H,25,27)
• InChIKey: WMEQQUMDDAXZBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.74
• LOG S: -4.03
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.094080396
• LogD (pH = 7.4): 2.57385
• Log P: 3.22056
• 摩尔折射率: 111.9041 cm^3
• 极化性: 40.855614 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.016526
• 质子受体: 4