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

• ChemBase ID: 736047
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-amino-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)benzoic acid
• IUPAC Traditional name: 4-({2-amino-4-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)benzoic acid
• Synonyms: 4-[(2-amino-4-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6891472
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7961198
• LogD (pH = 7.4): 0.0315566
• Log P: 0.8101743
• Molar Refractivity: 100.5768 cm^3
• Polarizability: 38.86461 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.94
• LOG S: -4.24
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4