1-methyl-6-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H,2H,3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-2,5-dione

• ChemBase编号: 191365
• 分子式: C21H17N3O4
• 平均质量: 375.37738
• 单一同位素质量: 375.12190604
• SMILES: C12=C(N(C(=O)NC2c2ccccc2)C)CN(C1=O)c1cc2C(=O)OCc2cc1
• Canonical SMILES: O=C1NC(c2ccccc2)C2=C(N1C)CN(C2=O)c1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C21H17N3O4/c1-23-16-10-24(14-8-7-13-11-28-20(26)15(13)9-14)19(25)17(16)18(22-21(23)27)12-5-3-2-4-6-12/h2-9,18H,10-11H2,1H3,(H,22,27)
• InChIKey: RQIKIYTZOJVHOD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247275
• PubChem CID: 3775525

理论计算性质

• Acid pKa: 12.854913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0526823
• LogD (pH = 7.4): 1.0526811
• Log P: 1.0526824
• 摩尔折射率: 102.0684 cm^3
• 极化性: 38.362423 Å^3
• 极化表面积: 78.95 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: Rare Derivatives of Natural Compounds