N-(2-methylphenyl)-2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetamide

• ChemBase编号: 595225
• 分子式: C15H13N3O2S
• 平均质量: 299.34762
• 单一同位素质量: 299.07284767
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)scc2)Nc1ccccc1C
• InChI: InChI=1S/C15H13N3O2S/c1-10-4-2-3-5-11(10)17-13(19)8-18-9-16-12-6-7-21-14(12)15(18)20/h2-7,9H,8H2,1H3,(H,17,19)
• InChIKey: BDIIYMKMDOVDPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.223068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.286942
• LogD (pH = 7.4): 2.2869985
• Log P: 2.287006
• 摩尔折射率: 84.0891 cm^3
• 极化性: 29.931034 Å^3
• 极化表面积: 61.77 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: 1.35
• LOG S: -2.53
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3