6-fluoro-2-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 393439
• 分子式: C16H15FN4O
• 平均质量: 298.3149032
• 单一同位素质量: 298.12298934
• SMILES: c12c(nc(cc1O)CNCc1ncc(nc1)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCc1cnc(cn1)C
• InChI: InChI=1S/C16H15FN4O/c1-10-6-20-13(9-19-10)8-18-7-12-5-16(22)14-4-11(17)2-3-15(14)21-12/h2-6,9,18H,7-8H2,1H3,(H,21,22)
• InChIKey: LSBSHFAYEYMTEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.942952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33900386
• LogD (pH = 7.4): 1.083029
• Log P: 1.1118281
• 摩尔折射率: 79.2705 cm^3
• 极化性: 31.963093 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -1.81
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 4