4-({2-amino-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)benzoic acid

• ChemBase编号: 736047
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c12c(nc(nc1c1ccccc1)N)CN(C2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1ccccc1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H18N4O2/c21-20-22-17-12-24(10-13-6-8-15(9-7-13)19(25)26)11-16(17)18(23-20)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,25,26)(H2,21,22,23)
• InChIKey: WGZFJKQJYCYABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-amino-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)benzoic acid
• IUPAC传统名: 4-({2-amino-4-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)benzoic acid
• 别名: 4-[(2-amino-4-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6891472
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7961198
• LogD (pH = 7.4): 0.0315566
• Log P: 0.8101743
• 摩尔折射率: 100.5768 cm^3
• 极化性: 38.86461 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.24
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4