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

• ChemBase编号: 387075
• 分子式: C14H20N6O2S2
• 平均质量: 368.4776
• 单一同位素质量: 368.10891591
• SMILES: n1(c(nc(n1)CCSC)c1cnc(nc1)NC)C1CS(=O)(=O)CC1
• Canonical SMILES: CSCCc1nn(c(n1)c1cnc(nc1)NC)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H20N6O2S2/c1-15-14-16-7-10(8-17-14)13-18-12(3-5-23-2)19-20(13)11-4-6-24(21,22)9-11/h7-8,11H,3-6,9H2,1-2H3,(H,15,16,17)
• InChIKey: ZDHKFBDZQBMYLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.095465
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.26427513
• LogD (pH = 7.4): 0.2645234
• Log P: 0.26452655
• 摩尔折射率: 118.2978 cm^3
• 极化性: 37.091457 Å^3
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.84
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 6