8-chloro-2-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 585323
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: c1(N2CCN(Cc3nc4c(c(c3)O)cccc4Cl)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H22ClN5O/c1-2-14-11-19(23-13-22-14)26-8-6-25(7-9-26)12-15-10-18(27)16-4-3-5-17(21)20(16)24-15/h3-5,10-11,13H,2,6-9,12H2,1H3,(H,24,27)
• InChIKey: RQSHTSHDRXNABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-chloro-2-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 8-chloro-2-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Log P: 3.6953413
• 摩尔折射率: 107.5303 cm^3
• 极化性: 41.9794 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.901564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0155294
• LogD (pH = 7.4): 3.678609

Provided by Chembridge

• Log P: 3.12
• LOG S: -3.65
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1