1,3-dimethyl-8-(phenylamino)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 191830
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)Nc1ccccc1
• Canonical SMILES: Cn1c2nc([nH]c2c(=O)n(c1=O)C)Nc1ccccc1
• InChI: InChI=1S/C13H13N5O2/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)14-8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,14,15,16)
• InChIKey: RXCJTNUAETXUOY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247740
• PubChem CID: 378526

理论计算性质

• Acid pKa: 7.554727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3514944
• LogD (pH = 7.4): 1.160077
• Log P: 1.3548541
• 摩尔折射率: 72.894 cm^3
• 极化性: 26.765802 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2
• 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