3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 232016
• 分子式: C16H16N2O2S2
• 平均质量: 332.44044
• 单一同位素质量: 332.06531976
• SMILES: n1(c(nc2c(c1=O)c(c(s2)C)C)S)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(S)nc2c(c1=O)c(C)c(s2)C)C
• InChI: InChI=1S/C16H16N2O2S2/c1-8-5-6-12(20-4)11(7-8)18-15(19)13-9(2)10(3)22-14(13)17-16(18)21/h5-7H,1-4H3,(H,17,21)
• InChIKey: HYTAQZHKNYTCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(2-methoxy-5-methylphenyl)-5,6-dimethyl-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• 别名: 2-Mercapto-3-(2-methoxy-5-methyl-phenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD03987286
• PubChem SID: 164287926
• PubChem CID: 2393253

理论计算性质

• Acid pKa: 5.9409256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9807158
• LogD (pH = 7.4): 4.116893
• Log P: 5.1034565
• 摩尔折射率: 93.2001 cm^3
• 极化性: 34.342674 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 3.985

产品相关信息

• 纯度: 95%