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

• ChemBase编号: 232456
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: n1(c(=O)n(c2c(c1=O)c(nc(n2)C(C)(C)C)S)C)C
• Canonical SMILES: Sc1nc(nc2c1c(=O)n(c(=O)n2C)C)C(C)(C)C
• InChI: InChI=1S/C12H16N4O2S/c1-12(2,3)10-13-7-6(8(19)14-10)9(17)16(5)11(18)15(7)4/h1-5H3,(H,13,14,19)
• InChIKey: NXKJFKZBSPLWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-tert-butyl-1,3-dimethyl-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• IUPAC传统名: 7-tert-butyl-1,3-dimethyl-5-sulfanyl-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• 别名: 7-tert-Butyl-5-mercapto-1,3-dimethyl-1H-pyrimido[4,5-d]pyrimidine-2,4-dione

登记号

• MDL号: MFCD04621489
• PubChem SID: 164288366
• PubChem CID: 2393535

理论计算性质

• Acid pKa: 7.344265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5612292
• LogD (pH = 7.4): 2.2546337
• Log P: 2.56718
• 摩尔折射率: 75.4166 cm^3
• 极化性: 27.7864 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

• 熔点: 143 - 145°C
• 疏水性(logP): 2.593

产品相关信息

• 纯度: 95%