6-fluoro-2-({[1-(6-methylpyridin-2-yl)propan-2-yl]amino}methyl)quinolin-4-ol

• ChemBase编号: 361587
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: c12c(nc(cc1O)CNC(Cc1nc(ccc1)C)C)ccc(c2)F
• Canonical SMILES: CC(Cc1cccc(n1)C)NCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C19H20FN3O/c1-12-4-3-5-15(22-12)8-13(2)21-11-16-10-19(24)17-9-14(20)6-7-18(17)23-16/h3-7,9-10,13,21H,8,11H2,1-2H3,(H,23,24)
• InChIKey: UDNWLXCJRRJQIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.111854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34947032
• LogD (pH = 7.4): 2.1129363
• Log P: 2.9830883
• 摩尔折射率: 90.5456 cm^3
• 极化性: 36.47132 Å^3
• 极化表面积: 58.04 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: 2
• Log P: 3.2
• LOG S: -2.0
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5