3-(5-{imidazo[1,2-a]pyrimidin-2-yl}-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 480982
• 分子式: C15H18N6O2S2
• 平均质量: 378.47242
• 单一同位素质量: 378.09326585
• SMILES: c1(c2nc3n(c2)cccn3)n(nc(n1)CCSC)C1CS(=O)(=O)CC1
• Canonical SMILES: CSCCc1nn(c(n1)c1cn2c(n1)nccc2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H18N6O2S2/c1-24-7-3-13-18-14(12-9-20-6-2-5-16-15(20)17-12)21(19-13)11-4-8-25(22,23)10-11/h2,5-6,9,11H,3-4,7-8,10H2,1H3
• InChIKey: OSFDPCFLBGFRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{imidazo[1,2-a]pyrimidin-2-yl}-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(5-{imidazo[1,2-a]pyrimidin-2-yl}-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 2-{1-(1,1-dioxidotetrahydro-3-thienyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5180278
• LogD (pH = 7.4): 0.51812345
• Log P: 0.5181247
• 摩尔折射率: 119.8533 cm^3
• 极化性: 37.98525 Å^3
• 极化表面积: 95.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.42
• 极化表面积: 95.04 Å^2
• 可自由旋转的化学键: 5