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

• ChemBase编号: 754582
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: c12c(nc(cc1O)CN(C(c1ncncc1)C)C)ccc(c2)F
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H17FN4O/c1-11(15-5-6-19-10-20-15)22(2)9-13-8-17(23)14-7-12(18)3-4-16(14)21-13/h3-8,10-11H,9H2,1-2H3,(H,21,23)
• InChIKey: ZGCDNQIYQUXMDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.13
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.1287987
• LogD (pH = 7.4): 2.4367332
• Log P: 2.4441047
• 摩尔折射率: 85.4457 cm^3
• 极化性: 33.883545 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.940676
• 质子受体: 5