3-({2-ethyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 358009
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: n12c(nc(n2)CC)[nH]c(cc1=O)CC1CS(=O)(=O)CC1
• Canonical SMILES: CCc1nn2c(n1)[nH]c(cc2=O)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H16N4O3S/c1-2-10-14-12-13-9(6-11(17)16(12)15-10)5-8-3-4-20(18,19)7-8/h6,8H,2-5,7H2,1H3,(H,13,14,15)
• InChIKey: UJTBMMBDHCAPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-ethyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({2-ethyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-1λ^6-thiolane-1,1-dione
• 别名: 5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-ethyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.562988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7774121
• LogD (pH = 7.4): 0.7771278
• Log P: 0.77741575
• 摩尔折射率: 77.1908 cm^3
• 极化性: 28.377087 Å^3
• 极化表面积: 93.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.48
• LOG S: 0.53
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3