8-methyl-3-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}-2-(thiophen-2-yl)quinoline

• ChemBase编号: 726301
• 分子式: C23H23N5S
• 平均质量: 401.52722
• 单一同位素质量: 401.16741676
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CCN(c2nccnc2)CC1)c1sccc1
• Canonical SMILES: Cc1cccc2c1nc(c1cccs1)c(c2)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C23H23N5S/c1-17-4-2-5-18-14-19(23(26-22(17)18)20-6-3-13-29-20)16-27-9-11-28(12-10-27)21-15-24-7-8-25-21/h2-8,13-15H,9-12,16H2,1H3
• InChIKey: YPNAKJBNBZLYMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}-2-(thiophen-2-yl)quinoline
• IUPAC传统名: 8-methyl-3-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}-2-(thiophen-2-yl)quinoline
• 别名: 8-methyl-3-{[4-(2-pyrazinyl)-1-piperazinyl]methyl}-2-(2-thienyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.070082
• LogD (pH = 7.4): 3.7872982
• Log P: 4.293295
• 摩尔折射率: 117.7656 cm^3
• 极化性: 47.32645 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.35
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4