2-(chloromethyl)-6-methyl-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 232025
• 分子式: C14H11ClN2OS
• 平均质量: 290.76794
• 单一同位素质量: 290.02806166
• SMILES: c12c(c(=O)[nH]c(n1)CCl)c(c(s2)C)c1ccccc1
• Canonical SMILES: ClCc1nc2sc(c(c2c(=O)[nH]1)c1ccccc1)C
• InChI: InChI=1S/C14H11ClN2OS/c1-8-11(9-5-3-2-4-6-9)12-13(18)16-10(7-15)17-14(12)19-8/h2-6H,7H2,1H3,(H,16,17,18)
• InChIKey: BQSWUMCOPXLJJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-6-methyl-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 2-(chloromethyl)-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2-Chloromethyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD03987232
• PubChem SID: 164287935
• PubChem CID: 2393069

理论计算性质

• Acid pKa: 9.20055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5502205
• LogD (pH = 7.4): 3.5442784
• Log P: 3.5503085
• 摩尔折射率: 78.6013 cm^3
• 极化性: 30.029554 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: 259 - 261°C
• 疏水性(logP): 2.773

产品相关信息

• 纯度: 95%