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

• ChemBase编号: 609000
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(N2CCN(Cc3cc4c(nccc4)cc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C20H23N5/c1-15-13-22-16(2)20(23-15)25-10-8-24(9-11-25)14-17-5-6-19-18(12-17)4-3-7-21-19/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: UKFIPPPAWGOZEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19719557
• LogD (pH = 7.4): 1.8596815
• Log P: 2.23239
• 摩尔折射率: 100.2533 cm^3
• 极化性: 39.459133 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.83
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3