6-fluoro-2-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)quinolin-4-ol

• ChemBase编号: 643174
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: N1(c2ncccn2)CC(NCc2nc3c(c(c2)O)cc(cc3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H20FN5O/c20-13-4-5-17-16(9-13)18(26)10-15(24-17)11-23-14-3-1-8-25(12-14)19-21-6-2-7-22-19/h2,4-7,9-10,14,23H,1,3,8,11-12H2,(H,24,26)
• InChIKey: VOHMQAPHLDFFJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-{[(1-pyrimidin-2-ylpiperidin-3-yl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.038477
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3792171
• LogD (pH = 7.4): 2.0874383
• Log P: 2.7404628
• 摩尔折射率: 97.2415 cm^3
• 极化性: 37.98272 Å^3
• 极化表面积: 74.17 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: 3.27
• LOG S: -3.56
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4