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

• ChemBase编号: 454731
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n12c(nc(cc1NC1CS(=O)(=O)C=C1)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NC1C=CS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c1-12-13(2)21-22-17(19-15-8-9-25(23,24)11-15)10-16(20-18(12)22)14-6-4-3-5-7-14/h3-10,15,19H,11H2,1-2H3
• InChIKey: KMULBXAOQDNUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-({2,3-dimethyl-5-phenylpyrazolo[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)-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 14.628902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9889106
• LogD (pH = 7.4): 1.9891542
• Log P: 1.9891574
• 摩尔折射率: 108.0787 cm^3
• 极化性: 38.559994 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: 2.28
• LOG S: -3.73
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 3