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

• ChemBase编号: 182084
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: C12=C(N(C(=O)NC2c2ccccc2)C)CN(C1=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)N1CC2=C(C1=O)C(NC(=O)N2C)c1ccccc1
• InChI: InChI=1S/C19H17N3O3/c1-21-15-11-22(13-7-9-14(23)10-8-13)18(24)16(15)17(20-19(21)25)12-5-3-2-4-6-12/h2-10,17,23H,11H2,1H3,(H,20,25)
• InChIKey: CICUZGFRJVXNPT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237994
• PubChem CID: 3802619

理论计算性质

• Acid pKa: 9.36919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1943543
• LogD (pH = 7.4): 1.1898031
• Log P: 1.1944128
• 摩尔折射率: 93.4694 cm^3
• 极化性: 35.26141 Å^3
• 极化表面积: 72.88 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