2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}quinolin-8-ol

• ChemBase编号: 720028
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(N2CCN(Cc3nc4c(O)cccc4cc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1ccc2c(n1)c(O)ccc2)C
• InChI: InChI=1S/C20H23N5O/c1-14-12-21-15(2)20(22-14)25-10-8-24(9-11-25)13-17-7-6-16-4-3-5-18(26)19(16)23-17/h3-7,12,26H,8-11,13H2,1-2H3
• InChIKey: LBCSMRKBIGOCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}quinolin-8-ol
• IUPAC传统名: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}quinolin-8-ol
• 别名: 2-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.315616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1237857
• LogD (pH = 7.4): 1.9697344
• Log P: 2.0102966
• 摩尔折射率: 101.712 cm^3
• 极化性: 40.03868 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: 2.38
• LOG S: -2.19
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3