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

• ChemBase编号: 115916
• 分子式: C9H10N4O3S
• 平均质量: 254.2657
• 单一同位素质量: 254.0473612
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CCc1oc(nn1)S
• Canonical SMILES: Sc1nnc(o1)CCc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C9H10N4O3S/c1-4-5(7(14)11-8(15)10-4)2-3-6-12-13-9(17)16-6/h2-3H2,1H3,(H,13,17)(H2,10,11,14,15)
• InChIKey: GDCUVCXZDRCQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-[2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)ethyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(5-mercapto-1,3,4-oxadiazol-2-yl)ethyl]-6-methylpyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD17015115
• PubChem SID: 162100853
• PubChem CID: 52903612

理论计算性质

• Acid pKa: 6.000951
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7301543
• LogD (pH = 7.4): -2.2994354
• Log P: -0.61021906
• 摩尔折射率: 63.2766 cm^3
• 极化性: 22.96168 Å^3
• 极化表面积: 97.12 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: 0.864

产品相关信息

• 纯度: 95%