methyl 4-({4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}amino)butanoate

• ChemBase ID: 223938
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ccccc1)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)N1CCc2c(C1c1ccccc1)[nH]cn2
• InChI: InChI=1S/C18H22N4O3/c1-25-15(23)8-5-10-19-18(24)22-11-9-14-16(21-12-20-14)17(22)13-6-3-2-4-7-13/h2-4,6-7,12,17H,5,8-11H2,1H3,(H,19,24)(H,20,21)
• InChIKey: IGEOOSIMAVVJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}amino)butanoate
• IUPAC Traditional name: methyl 4-{4-phenyl-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino}butanoate

Database IDs

• PubChem SID: 164279848
• PubChem CID: 49652605

CALCULATED PROPERTIES

• Acid pKa: 12.11712
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2611276
• LogD (pH = 7.4): 0.8166667
• Log P: 0.836702
• Molar Refractivity: 92.6003 cm^3
• Polarizability: 35.705822 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds