1-[2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 115917
• 分子式: C8H8N4O3S
• 平均质量: 240.23912
• 单一同位素质量: 240.03171114
• SMILES: [nH]1c(=O)n(ccc1=O)CCc1oc(nn1)S
• Canonical SMILES: Sc1nnc(o1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C8H8N4O3S/c13-5-1-3-12(7(14)9-5)4-2-6-10-11-8(16)15-6/h1,3H,2,4H2,(H,11,16)(H,9,13,14)
• InChIKey: SMLVDZXBXJAGHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)ethyl]-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(5-mercapto-1,3,4-oxadiazol-2-yl)ethyl]pyrimidine-2,4(1H,3H)-dione; 1-(2-(5-mercapto-1,3,4-oxadiazol-2-yl)ethyl)pyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD13187308
• PubChem SID: 162100708
• PubChem CID: 49756429

理论计算性质

• Acid pKa: 6.7140727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86282444
• LogD (pH = 7.4): -1.5344157
• Log P: -0.83806574
• 摩尔折射率: 57.9137 cm^3
• 极化性: 21.219364 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.381

产品相关信息

• 纯度: 95%