2-{5-ethyl-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide

• ChemBase编号: 512236
• 分子式: C11H13N3O2S
• 平均质量: 251.30482
• 单一同位素质量: 251.07284767
• SMILES: c12c(ncn(c1=O)CC(=O)N)sc(c2CC)C
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(cn2)CC(=O)N
• InChI: InChI=1S/C11H13N3O2S/c1-3-7-6(2)17-10-9(7)11(16)14(5-13-10)4-8(12)15/h5H,3-4H2,1-2H3,(H2,12,15)
• InChIKey: ZZJSKWQDOMFQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-ethyl-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide
• IUPAC传统名: 2-{5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl}acetamide
• 别名: 2-(5-ethyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.274237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1696693
• LogD (pH = 7.4): 1.1697464
• Log P: 1.1697474
• 摩尔折射率: 66.6671 cm^3
• 极化性: 24.011263 Å^3
• 极化表面积: 75.76 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: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.76
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 3