4-(3,4-dimethoxyphenyl)-6-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione

• ChemBase编号: 224181
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: C12=C(NC(=O)NC2c2cc(c(cc2)OC)OC)CN(C1=O)C
• Canonical SMILES: COc1ccc(cc1OC)C1NC(=O)NC2=C1C(=O)N(C2)C
• InChI: InChI=1S/C15H17N3O4/c1-18-7-9-12(14(18)19)13(17-15(20)16-9)8-4-5-10(21-2)11(6-8)22-3/h4-6,13H,7H2,1-3H3,(H2,16,17,20)
• InChIKey: LXZIUKBDDPDSDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethoxyphenyl)-6-methyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• IUPAC传统名: 4-(3,4-dimethoxyphenyl)-6-methyl-1H,3H,4H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione

登记号

• PubChem SID: 164280091
• PubChem CID: 12217624

理论计算性质

• Acid pKa: 12.456383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69900787
• LogD (pH = 7.4): -0.6990024
• Log P: -0.6989989
• 摩尔折射率: 79.7406 cm^3
• 极化性: 30.169899 Å^3
• 极化表面积: 79.9 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