3-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 669120
• 分子式: C11H11N3O2S2
• 平均质量: 281.35394
• 单一同位素质量: 281.02926861
• SMILES: S1(=O)(=O)CC(Nc2c3c(nc(n2)C)scc3)C=C1
• Canonical SMILES: Cc1nc(NC2C=CS(=O)(=O)C2)c2c(n1)scc2
• InChI: InChI=1S/C11H11N3O2S2/c1-7-12-10(9-2-4-17-11(9)13-7)14-8-3-5-18(15,16)6-8/h2-5,8H,6H2,1H3,(H,12,13,14)
• InChIKey: DRDGRBNKUMMBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.62673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92468154
• LogD (pH = 7.4): 1.1161125
• Log P: 1.1192044
• 摩尔折射率: 71.6078 cm^3
• 极化性: 27.57906 Å^3
• 极化表面积: 71.95 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: 1
• Log P: 1.63
• LOG S: -2.64
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 2