2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 249367
• 分子式: C12H9ClN2OS2
• 平均质量: 296.79566
• 单一同位素质量: 295.9844826
• SMILES: c12c(nc([nH]c2=O)CCl)scc1c1sc(cc1)C
• Canonical SMILES: ClCc1nc2scc(c2c(=O)[nH]1)c1ccc(s1)C
• InChI: InChI=1S/C12H9ClN2OS2/c1-6-2-3-8(18-6)7-5-17-12-10(7)11(16)14-9(4-13)15-12/h2-3,5H,4H2,1H3,(H,14,15,16)
• InChIKey: JTKPZOCKZCLZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2-(chloromethyl)-5-(5-methylthien-2-yl)thieno[2,3-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD06655744
• PubChem SID: 164305277
• PubChem CID: 4962319

理论计算性质

• Acid pKa: 9.176142
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3273652
• LogD (pH = 7.4): 3.3210807
• Log P: 3.3274565
• 摩尔折射率: 75.4912 cm^3
• 极化性: 28.746132 Å^3
• 极化表面积: 41.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 16 - 18°C
• 疏水性(logP): 2.936

产品相关信息

• 纯度: 95%