2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetamide

• ChemBase编号: 651349
• 分子式: C15H12FN3O2S
• 平均质量: 317.3380832
• 单一同位素质量: 317.06342586
• SMILES: c12c(ncn(c1=O)CC(=O)N)sc(c2c1ccc(cc1)F)C
• Canonical SMILES: NC(=O)Cn1cnc2c(c1=O)c(c1ccc(cc1)F)c(s2)C
• InChI: InChI=1S/C15H12FN3O2S/c1-8-12(9-2-4-10(16)5-3-9)13-14(22-8)18-7-19(15(13)21)6-11(17)20/h2-5,7H,6H2,1H3,(H2,17,20)
• InChIKey: YBJGDJBGQVJSQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0016718
• LogD (pH = 7.4): 2.0016844
• Log P: 2.0016847
• 摩尔折射率: 82.3775 cm^3
• 极化性: 30.96951 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: 1.61
• LOG S: -2.89
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 3