5-ethyl-6-hydroxy-3-(pyridin-3-yl)-2-sulfanyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 266766
• 分子式: C11H11N3O2S
• 平均质量: 249.28894
• 单一同位素质量: 249.05719761
• SMILES: n1(c(nc(c(c1=O)CC)O)S)c1cnccc1
• Canonical SMILES: CCc1c(O)nc(n(c1=O)c1cccnc1)S
• InChI: InChI=1S/C11H11N3O2S/c1-2-8-9(15)13-11(17)14(10(8)16)7-4-3-5-12-6-7/h3-6,15H,2H2,1H3,(H,13,17)
• InChIKey: RLZUIPQMCVYKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-hydroxy-3-(pyridin-3-yl)-2-sulfanyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-ethyl-6-hydroxy-3-(pyridin-3-yl)-2-sulfanylpyrimidin-4-one
• 别名: 5-ethyl-6-hydroxy-3-(pyridin-3-yl)-2-sulfanyl-3,4-dihydropyrimidin-4-one

登记号

• MDL号: MFCD16040052
• PubChem SID: 164322676
• PubChem CID: 47002823

理论计算性质

• Acid pKa: 5.9198966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.983239
• LogD (pH = 7.4): 0.7767636
• Log P: 2.1178904
• 摩尔折射率: 75.372 cm^3
• 极化性: 25.166054 Å^3
• 极化表面积: 65.79 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): 1.853

产品相关信息

• 纯度: 95%