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

• ChemBase编号: 233966
• 分子式: C15H13ClN2OS
• 平均质量: 304.79452
• 单一同位素质量: 304.04371173
• SMILES: c12c(c(=O)[nH]c(n1)CCl)c(c(s2)C)c1ccc(cc1)C
• Canonical SMILES: ClCc1nc2sc(c(c2c(=O)[nH]1)c1ccc(cc1)C)C
• InChI: InChI=1S/C15H13ClN2OS/c1-8-3-5-10(6-4-8)12-9(2)20-15-13(12)14(19)17-11(7-16)18-15/h3-6H,7H2,1-2H3,(H,17,18,19)
• InChIKey: PIDCUBRSOYBWRH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05262043
• PubChem SID: 164289876
• PubChem CID: 2077888

理论计算性质

• Acid pKa: 9.200552
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.063646
• LogD (pH = 7.4): 4.0576973
• Log P: 4.06373
• 摩尔折射率: 83.6425 cm^3
• 极化性: 31.790386 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

• 疏水性(logP): 3.68

产品相关信息

• 纯度: 95%