4-methyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-7-(methylsulfanyl)quinoline

• ChemBase编号: 519763
• 分子式: C22H26N4S
• 平均质量: 378.53364
• 单一同位素质量: 378.18781785
• SMILES: c1(nc2c(c(c1)C)ccc(c2)SC)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H26N4S/c1-16-5-4-8-23-21(16)15-25-9-11-26(12-10-25)22-13-17(2)19-7-6-18(27-3)14-20(19)24-22/h4-8,13-14H,9-12,15H2,1-3H3
• InChIKey: UMCWOWOSXFBSKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-7-(methylsulfanyl)quinoline
• IUPAC传统名: 4-methyl-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-7-(methylsulfanyl)quinoline
• 别名: 4-methyl-2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-7-(methylthio)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4422338
• LogD (pH = 7.4): 4.8193927
• Log P: 4.923854
• 摩尔折射率: 115.5463 cm^3
• 极化性: 45.2543 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -1.79
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4