7-cyclopropyl-3-methyl-1-propyl-5-sulfanylidene-1H,2H,3H,4H,5H,6H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

• ChemBase编号: 233069
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c12c(c(=O)n(c(=O)n1CCC)C)c(=S)[nH]c(n2)C1CC1
• Canonical SMILES: CCCn1c2nc([nH]c(=S)c2c(=O)n(c1=O)C)C1CC1
• InChI: InChI=1S/C13H16N4O2S/c1-3-6-17-10-8(12(18)16(2)13(17)19)11(20)15-9(14-10)7-4-5-7/h7H,3-6H2,1-2H3,(H,14,15,20)
• InChIKey: PSYTXXYAZNTCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropyl-3-methyl-1-propyl-5-sulfanylidene-1H,2H,3H,4H,5H,6H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• IUPAC传统名: 7-cyclopropyl-3-methyl-1-propyl-5-sulfanylidene-6H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• 别名: 7-cyclopropyl-3-methyl-1-propyl-5-thioxo-5,6-dihydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD06660492
• PubChem SID: 164288979
• PubChem CID: 3854924

理论计算性质

• Acid pKa: 12.69204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.270538
• LogD (pH = 7.4): 1.2705609
• Log P: 1.2705631
• 摩尔折射率: 87.8588 cm^3
• 极化性: 29.994034 Å^3
• 极化表面积: 65.01 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

• 疏水性(logP): 0.315

产品相关信息

• 纯度: 95%