8-hydrazinyl-3-methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 121771
• 分子式: C9H14N6O2
• 平均质量: 238.24646
• 单一同位素质量: 238.11782372
• SMILES: c12nc(n(c1c(=O)[nH]c(=O)n2C)CCC)NN
• Canonical SMILES: CCCn1c(NN)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C9H14N6O2/c1-3-4-15-5-6(11-8(15)13-10)14(2)9(17)12-7(5)16/h3-4,10H2,1-2H3,(H,11,13)(H,12,16,17)
• InChIKey: KUDFPGQTFQHHEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydrazinyl-3-methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-hydrazinyl-3-methyl-7-propyl-1H-purine-2,6-dione
• 别名: 8-hydrazinyl-3-methyl-7-propyl-1H-purine-2,6(3H,7H)-dione

登记号

• PubChem SID: 162216124
• PubChem CID: 840396

理论计算性质

• Acid pKa: 9.466885
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.15494123
• LogD (pH = 7.4): 0.18183024
• Log P: 0.18590131
• 摩尔折射率: 63.3871 cm^3
• 极化性: 22.287014 Å^3
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

InterBioScreen - BB_SC-2607

4 Tautomers