7-{bicyclo[2.2.1]heptan-2-ylmethyl}-1-(2-methylpropyl)-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

• ChemBase编号: 258530
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(nc(n2)CC1C2CC(C1)CC2)S)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)[nH]c(=O)c2c1nc(CC1CC3CC1CC3)nc2S)C
• InChI: InChI=1S/C18H24N4O2S/c1-9(2)8-22-15-14(16(23)21-18(22)24)17(25)20-13(19-15)7-12-6-10-3-4-11(12)5-10/h9-12H,3-8H2,1-2H3,(H,19,20,25)(H,21,23,24)
• InChIKey: AOZDGYAUXZAFJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{bicyclo[2.2.1]heptan-2-ylmethyl}-1-(2-methylpropyl)-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• IUPAC传统名: 7-{bicyclo[2.2.1]heptan-2-ylmethyl}-1-(2-methylpropyl)-5-sulfanyl-3H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• 别名: 7-{bicyclo[2.2.1]heptan-2-ylmethyl}-1-(2-methylpropyl)-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

登记号

• MDL号: MFCD09836989
• PubChem SID: 164314440
• PubChem CID: 16777006

理论计算性质

• Acid pKa: 7.5258093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.668618
• LogD (pH = 7.4): 3.4382136
• Log P: 3.6725526
• 摩尔折射率: 99.033 cm^3
• 极化性: 37.347973 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 311 - 313°C
• 疏水性(logP): 2.041

产品相关信息

• 纯度: 95%