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

• ChemBase编号: 259842
• 分子式: C14H13N3OS2
• 平均质量: 303.40252
• 单一同位素质量: 303.05000405
• SMILES: n1(c(=O)c2c(nc1S)sc(c2C)C)Cc1ncccc1
• Canonical SMILES: Cc1sc2c(c1C)c(=O)n(c(n2)S)Cc1ccccn1
• InChI: InChI=1S/C14H13N3OS2/c1-8-9(2)20-12-11(8)13(18)17(14(19)16-12)7-10-5-3-4-6-15-10/h3-6H,7H2,1-2H3,(H,16,19)
• InChIKey: IMJOGNALLHYNPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• 别名: 5,6-dimethyl-3-(pyridin-2-ylmethyl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD04969630
• PubChem SID: 164315752
• PubChem CID: 19620646

理论计算性质

• Acid pKa: 6.31742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6183655
• LogD (pH = 7.4): 2.8327641
• Log P: 3.6780207
• 摩尔折射率: 83.8516 cm^3
• 极化性: 30.822294 Å^3
• 极化表面积: 45.56 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): 2.36

产品相关信息

• 纯度: 95%