3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 629977
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CS(=O)(=O)C=C1)CC
• Canonical SMILES: CCc1cc(NC2C=CS(=O)(=O)C2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H18N4O2S/c1-4-11-7-13(15-12-5-6-21(19,20)8-12)18-14(16-11)9(2)10(3)17-18/h5-7,12,15H,4,8H2,1-3H3
• InChIKey: BMNZMKCTPQKMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.628904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7876974
• LogD (pH = 7.4): 0.787984
• Log P: 0.7879877
• 摩尔折射率: 92.5329 cm^3
• 极化性: 31.253143 Å^3
• 极化表面积: 76.36 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.68
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 3