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

• ChemBase编号: 525297
• 分子式: C15H13N3O2S
• 平均质量: 299.34762
• 单一同位素质量: 299.07284767
• SMILES: c12c(ncn(c1=O)CC(=O)NC)sc(c2)c1ccccc1
• Canonical SMILES: CNC(=O)Cn1cnc2c(c1=O)cc(s2)c1ccccc1
• InChI: InChI=1S/C15H13N3O2S/c1-16-13(19)8-18-9-17-14-11(15(18)20)7-12(21-14)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,16,19)
• InChIKey: YPVVRCGXHRYPPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.810743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4334608
• LogD (pH = 7.4): 1.4335034
• Log P: 1.433504
• 摩尔折射率: 81.7856 cm^3
• 极化性: 31.347944 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: 1.74
• LOG S: -2.87
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3