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

• ChemBase编号: 646545
• 分子式: C15H15FN4O
• 平均质量: 286.3042032
• 单一同位素质量: 286.12298934
• SMILES: c12c(nc(cc1O)CNCCc1nc[nH]c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCc1c[nH]cn1
• InChI: InChI=1S/C15H15FN4O/c16-10-1-2-14-13(5-10)15(21)6-12(20-14)8-17-4-3-11-7-18-9-19-11/h1-2,5-7,9,17H,3-4,8H2,(H,18,19)(H,20,21)
• InChIKey: IVFIRDQLFWHRDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.105237
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4881095
• LogD (pH = 7.4): 0.66322505
• Log P: 1.5343455
• 摩尔折射率: 76.647 cm^3
• 极化性: 30.573503 Å^3
• 极化表面积: 73.83 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: 4
• 质子供体: 3
• Log P: 1.5
• LOG S: -1.56
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5