4-methyl-2-(methylsulfanyl)-6-(piperazin-1-yl)pyrimidine

• ChemBase编号: 812588
• 分子式: C10H16N4S
• 平均质量: 224.32584
• 单一同位素质量: 224.10956753
• SMILES: c1c(nc(nc1N1CCNCC1)SC)C
• Canonical SMILES: CSc1nc(cc(n1)C)N1CCNCC1
• InChI: InChI=1S/C10H16N4S/c1-8-7-9(13-10(12-8)15-2)14-5-3-11-4-6-14/h7,11H,3-6H2,1-2H3
• InChIKey: GKPDUYQDKLGIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(methylsulfanyl)-6-(piperazin-1-yl)pyrimidine
• IUPAC传统名: 4-methyl-2-(methylsulfanyl)-6-(piperazin-1-yl)pyrimidine
• 别名: 4-METHYL-2-(METHYLTHIO)-6-PIPERAZIN-1-YLPYRIMIDINE

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0557249
• LogD (pH = 7.4): 0.2524096
• Log P: 1.6546818
• 摩尔折射率: 65.5162 cm^3
• 极化性: 24.518003 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%