3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-7-methylquinolin-2-ol

• ChemBase编号: 674640
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(c(nc2c(c1)ccc(c2)C)O)CN1CCN(c2ncc(cn2)F)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CCN(CC1)c1ncc(cn1)F)O
• InChI: InChI=1S/C19H20FN5O/c1-13-2-3-14-9-15(18(26)23-17(14)8-13)12-24-4-6-25(7-5-24)19-21-10-16(20)11-22-19/h2-3,8-11H,4-7,12H2,1H3,(H,23,26)
• InChIKey: PDDGLBKOTKMZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-7-methylquinolin-2-ol
• IUPAC传统名: 3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-7-methylquinolin-2-ol
• 别名: 3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-7-methylquinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.697015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3254575
• LogD (pH = 7.4): 3.0324578
• Log P: 3.512828
• 摩尔折射率: 99.2329 cm^3
• 极化性: 37.908623 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.82
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3