7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 185690
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1cnc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C15H16N4O3/c1-17-13-12(14(20)18(2)15(17)21)19(9-16-13)8-10-4-6-11(22-3)7-5-10/h4-7,9H,8H2,1-3H3
• InChIKey: BPOATMHCERCANX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

登记号

• PubChem SID: 164241600
• PubChem CID: 2815003

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0211561
• LogD (pH = 7.4): 1.0211563
• Log P: 1.0211563
• 摩尔折射率: 80.907 cm^3
• 极化性: 29.907467 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 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