3-[5-(2,6-dimethylpyrimidin-4-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 790916
• 分子式: C15H21N5O2S2
• 平均质量: 367.48954
• 单一同位素质量: 367.11366694
• SMILES: c1(n(nc(n1)CCSC)C1CS(=O)(=O)CC1)c1nc(nc(c1)C)C
• Canonical SMILES: CSCCc1nc(n(n1)C1CCS(=O)(=O)C1)c1cc(C)nc(n1)C
• InChI: InChI=1S/C15H21N5O2S2/c1-10-8-13(17-11(2)16-10)15-18-14(4-6-23-3)19-20(15)12-5-7-24(21,22)9-12/h8,12H,4-7,9H2,1-3H3
• InChIKey: JMURJZFRNIOXKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2283221
• LogD (pH = 7.4): 1.2287872
• Log P: 1.228793
• 摩尔折射率: 117.0019 cm^3
• 极化性: 37.627808 Å^3
• 极化表面积: 90.63 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: 0.91
• LOG S: -2.66
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 5