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

• ChemBase编号: 253469
• 分子式: C12H12N4O2S
• 平均质量: 276.31428
• 单一同位素质量: 276.06809664
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(nc(n2)C1CC1)S)C1CC1
• Canonical SMILES: O=c1[nH]c(=O)c2c(n1C1CC1)nc(nc2S)C1CC1
• InChI: InChI=1S/C12H12N4O2S/c17-10-7-9(16(6-3-4-6)12(18)15-10)13-8(5-1-2-5)14-11(7)19/h5-6H,1-4H2,(H,13,14,19)(H,15,17,18)
• InChIKey: BOSNBKBZUBMANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dicyclopropyl-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• IUPAC传统名: 1,7-dicyclopropyl-5-sulfanyl-3H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• 别名: 1,7-dicyclopropyl-5-mercaptopyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD09040527
• PubChem SID: 164309379
• PubChem CID: 16227841

理论计算性质

• Acid pKa: 7.1761303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6982867
• LogD (pH = 7.4): 1.300409
• Log P: 1.7070286
• 摩尔折射率: 71.4279 cm^3
• 极化性: 26.36493 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.08

产品相关信息

• 纯度: 95%