8-[(6-aminohexyl)amino]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 185091
• 分子式: C13H22N6O2
• 平均质量: 294.35278
• 单一同位素质量: 294.18042397
• SMILES: c12nc(n(c1c(=O)[nH]c(=O)n2C)C)NCCCCCCN
• Canonical SMILES: NCCCCCCNc1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C13H22N6O2/c1-18-9-10(19(2)13(21)17-11(9)20)16-12(18)15-8-6-4-3-5-7-14/h3-8,14H2,1-2H3,(H,15,16)(H,17,20,21)
• InChIKey: RZUSWLDYYSOKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(6-aminohexyl)amino]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-[(6-aminohexyl)amino]-3,7-dimethyl-1H-purine-2,6-dione

登记号

• PubChem SID: 164241001
• PubChem CID: 3837062

理论计算性质

• Acid pKa: 9.421013
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9662397
• LogD (pH = 7.4): -2.532368
• Log P: -0.9352871
• 摩尔折射率: 81.2634 cm^3
• 极化性: 29.680822 Å^3
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds