8-[3-(dimethylamino)propoxy]-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 185153
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)OCCCN(C)C)C
• Canonical SMILES: CN(CCCOc1nc2c(n1C)c(=O)n(c(=O)n2C)C)C
• InChI: InChI=1S/C13H21N5O3/c1-15(2)7-6-8-21-12-14-10-9(16(12)3)11(19)18(5)13(20)17(10)4/h6-8H2,1-5H3
• InChIKey: LIYPIYBPJXKPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(dimethylamino)propoxy]-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-[3-(dimethylamino)propoxy]-1,3,7-trimethylpurine-2,6-dione

登记号

• PubChem SID: 164241063
• PubChem CID: 133294

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2500339
• LogD (pH = 7.4): -1.7933623
• Log P: 0.05953741
• 摩尔折射率: 78.6522 cm^3
• 极化性: 29.24896 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds