7-ethyl-1,3-dimethyl-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

• ChemBase编号: 114908
• 分子式: C10H12N4O2S
• 平均质量: 252.29288
• 单一同位素质量: 252.06809664
• SMILES: n1(c(=O)n(c2c(c1=O)c(nc(n2)CC)S)C)C
• Canonical SMILES: CCc1nc(S)c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C10H12N4O2S/c1-4-5-11-7-6(8(17)12-5)9(15)14(3)10(16)13(7)2/h4H2,1-3H3,(H,11,12,17)
• InChIKey: IBQJUZZOVDQMCS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09048775
• PubChem SID: 162100253
• PubChem CID: 16776328

理论计算性质

• Acid pKa: 7.1952105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4322417
• LogD (pH = 7.4): 1.0493313
• Log P: 1.4406043
• 摩尔折射率: 66.3411 cm^3
• 极化性: 24.13301 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: -0.015

产品相关信息

• 纯度: 95+%