3-(4-methoxyphenyl)-5,9-dimethyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[3,4-h]purine-6,8-dione

• ChemBase编号: 223674
• 分子式: C15H14N6O3
• 平均质量: 326.31006
• 单一同位素质量: 326.11273834
• SMILES: n12c3c(n(c1nnc2c1ccc(cc1)OC)C)c(=O)[nH]c(=O)n3C
• Canonical SMILES: COc1ccc(cc1)c1nnc2n1c1n(C)c(=O)[nH]c(=O)c1n2C
• InChI: InChI=1S/C15H14N6O3/c1-19-10-12(22)16-15(23)20(2)13(10)21-11(17-18-14(19)21)8-4-6-9(24-3)7-5-8/h4-7H,1-3H3,(H,16,22,23)
• InChIKey: KEOOHCSYZDETDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-5,9-dimethyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[3,4-h]purine-6,8-dione
• IUPAC传统名: 3-(4-methoxyphenyl)-5,9-dimethyl-7H-[1,2,4]triazolo[3,4-h]purine-6,8-dione

登记号

• PubChem SID: 164279584
• PubChem CID: 16801851

理论计算性质

• Acid pKa: 9.423003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.717352
• LogD (pH = 7.4): -0.7213698
• Log P: -0.7173
• 摩尔折射率: 107.9013 cm^3
• 极化性: 31.743935 Å^3
• 极化表面积: 93.76 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