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

• ChemBase编号: 185420
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: n1(c(=O)n(c2c(c1=O)n(cn2)C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(=O)c2n(C)cnc2n(c1=O)C
• InChI: InChI=1S/C15H16N4O3/c1-17-9-16-13-12(17)14(20)19(15(21)18(13)2)8-10-4-6-11(22-3)7-5-10/h4-7,9H,8H2,1-3H3
• InChIKey: QRQPPBPAPIHUID-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241330
• PubChem CID: 928957

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: 29.905754 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