7-hexyl-3-methyl-1-propyl-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

• ChemBase编号: 233036
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: n1(c(=O)n(c2c(c1=O)c(nc(n2)CCCCCC)S)CCC)C
• Canonical SMILES: CCCCCCc1nc(S)c2c(n1)n(CCC)c(=O)n(c2=O)C
• InChI: InChI=1S/C16H24N4O2S/c1-4-6-7-8-9-11-17-13-12(14(23)18-11)15(21)19(3)16(22)20(13)10-5-2/h4-10H2,1-3H3,(H,17,18,23)
• InChIKey: ITVCTLHRFFWAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hexyl-3-methyl-1-propyl-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• IUPAC传统名: 7-hexyl-3-methyl-1-propyl-5-sulfanyl-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• 别名: 7-hexyl-5-mercapto-3-methyl-1-propylpyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD06654969
• PubChem SID: 164288946
• PubChem CID: 2450202

理论计算性质

• Acid pKa: 7.5831566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.96111
• LogD (pH = 7.4): 3.7555497
• Log P: 3.9645543
• 摩尔折射率: 94.0177 cm^3
• 极化性: 35.11654 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 172 - 174°C
• 疏水性(logP): 4.969

产品相关信息

• 纯度: 95%