3-({5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 687849
• 分子式: C12H14N2O3S2
• 平均质量: 298.38116
• 单一同位素质量: 298.04458432
• SMILES: c12c(=O)n(cnc1scc2C)CC1CS(=O)(=O)CC1
• Canonical SMILES: Cc1csc2c1c(=O)n(cn2)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H14N2O3S2/c1-8-5-18-11-10(8)12(15)14(7-13-11)4-9-2-3-19(16,17)6-9/h5,7,9H,2-4,6H2,1H3
• InChIKey: IKPAMJPQZLHWBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl}methyl)-1λ^6-thiolane-1,1-dione
• 别名: 3-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30518535
• LogD (pH = 7.4): 0.30590022
• Log P: 0.30590934
• 摩尔折射率: 75.0512 cm^3
• 极化性: 28.200031 Å^3
• 极化表面积: 66.81 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: -0.88
• LOG S: -1.94
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 2