N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetamide

• ChemBase编号: 817819
• 分子式: C15H16N4O2S2
• 平均质量: 348.44314
• 单一同位素质量: 348.07146777
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)Cn1cnc2c(c1=O)scc2)C
• InChI: InChI=1S/C15H16N4O2S2/c1-3-10-12(23-9(2)18-10)6-16-13(20)7-19-8-17-11-4-5-22-14(11)15(19)21/h4-5,8H,3,6-7H2,1-2H3,(H,16,20)
• InChIKey: XVWZHRYLESIEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-{4-oxothieno[3,2-d]pyrimidin-3-yl}acetamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.2708845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2252887
• LogD (pH = 7.4): 1.2266738
• Log P: 1.2266921
• 摩尔折射率: 90.7537 cm^3
• 极化性: 33.24273 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.54
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5