6-fluoro-2-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 343003
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c12c(nc(cc1O)CNCCc1nc(nc(c1)O)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C17H17FN4O2/c1-10-20-12(8-17(24)21-10)4-5-19-9-13-7-16(23)14-6-11(18)2-3-15(14)22-13/h2-3,6-8,19H,4-5,9H2,1H3,(H,22,23)(H,20,21,24)
• InChIKey: TUXPAHOTAAQXDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.039301
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.242024
• LogD (pH = 7.4): 1.9728521
• Log P: 2.6822507
• 摩尔折射率: 87.2753 cm^3
• 极化性: 34.348545 Å^3
• 极化表面积: 91.16 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: 6
• 质子供体: 3
• Log P: 0.82
• LOG S: -1.29
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5