5-amino-1,3-dibenzyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-one

• ChemBase ID: 239720
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: n1(c(=O)n(c2c1nc(cc2)N)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: Nc1ccc2c(n1)n(Cc1ccccc1)c(=O)n2Cc1ccccc1
• InChI: InChI=1S/C20H18N4O/c21-18-12-11-17-19(22-18)24(14-16-9-5-2-6-10-16)20(25)23(17)13-15-7-3-1-4-8-15/h1-12H,13-14H2,(H2,21,22)
• InChIKey: KMFUEJHDIXKEPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3-dibenzyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
• IUPAC Traditional name: 5-amino-1,3-dibenzylimidazo[4,5-b]pyridin-2-one
• Synonyms: 5-amino-1,3-dibenzyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-one

Database IDs

• MDL Number: MFCD07364242
• PubChem SID: 164295630
• PubChem CID: 16637056

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8245695
• LogD (pH = 7.4): 3.8266444
• Log P: 3.8266711
• Molar Refractivity: 98.6223 cm^3
• Polarizability: 36.875088 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.477

Product Information

• Purity: 95%