4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 484126
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCS(=O)(=O)CC1)CC
• Canonical SMILES: CCc1cc(N2CCS(=O)(=O)CC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H20N4O2S/c1-4-12-9-13(17-5-7-21(19,20)8-6-17)18-14(15-12)10(2)11(3)16-18/h9H,4-8H2,1-3H3
• InChIKey: QOKLZLSXHFANDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 7-(1,1-dioxidothiomorpholin-4-yl)-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.98707527
• LogD (pH = 7.4): 0.9873583
• Log P: 0.98736185
• 摩尔折射率: 91.9084 cm^3
• 极化性: 31.499617 Å^3
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.02
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 2