1-methyl-8-phenyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 194436
• 分子式: C12H10N4O2
• 平均质量: 242.2334
• 单一同位素质量: 242.08037558
• SMILES: c12c([nH]c(=O)n(c2=O)C)[nH]c(n1)c1ccccc1
• Canonical SMILES: Cn1c(=O)[nH]c2c(c1=O)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C12H10N4O2/c1-16-11(17)8-10(15-12(16)18)14-9(13-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,14)(H,15,18)
• InChIKey: UOOOWRVLSKCKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-phenyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 1-methyl-8-phenyl-3,9-dihydropurine-2,6-dione

登记号

• PubChem SID: 164250346
• PubChem CID: 323342

理论计算性质

• Acid pKa: 10.813085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0020547
• LogD (pH = 7.4): 2.0019171
• Log P: 2.0020652
• 摩尔折射率: 75.6105 cm^3
• 极化性: 24.42654 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1
• 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