1,3-dimethyl-5-sulfanyl-7-(thiophen-2-yl)-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

• ChemBase编号: 114906
• 分子式: C12H10N4O2S2
• 平均质量: 306.3634
• 单一同位素质量: 306.02451758
• SMILES: n1(c(=O)n(c2c(c1=O)c(nc(n2)c1sccc1)S)C)C
• Canonical SMILES: Sc1nc(nc2c1c(=O)n(c(=O)n2C)C)c1cccs1
• InChI: InChI=1S/C12H10N4O2S2/c1-15-9-7(11(17)16(2)12(15)18)10(19)14-8(13-9)6-4-3-5-20-6/h3-5H,1-2H3,(H,13,14,19)
• InChIKey: BLEIJMNHVHTPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-sulfanyl-7-(thiophen-2-yl)-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-sulfanyl-7-(thiophen-2-yl)-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• 别名: 5-mercapto-1,3-dimethyl-7-(2-thienyl)pyrimido[4,5-{d}]pyrimidine-2,4(1{H},3{H})-dione

登记号

• MDL号: MFCD11986376
• PubChem SID: 162100026
• PubChem CID: 33676471

理论计算性质

• Acid pKa: 7.278001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2676816
• LogD (pH = 7.4): 1.9283277
• Log P: 2.2746048
• 摩尔折射率: 89.3908 cm^3
• 极化性: 29.463324 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.352

产品相关信息

• 纯度: 95+%