3-(3-{3H-imidazo[4,5-b]pyridin-2-yl}propanamido)-4-methoxybenzamide

• ChemBase ID: 226233
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: [nH]1c(nc2c1nccc2)CCC(=O)Nc1cc(C(=O)N)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCc1nc2c([nH]1)nccc2)C(=O)N
• InChI: InChI=1S/C17H17N5O3/c1-25-13-5-4-10(16(18)24)9-12(13)21-15(23)7-6-14-20-11-3-2-8-19-17(11)22-14/h2-5,8-9H,6-7H2,1H3,(H2,18,24)(H,21,23)(H,19,20,22)
• InChIKey: XUPYFGSXEJDMCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{3H-imidazo[4,5-b]pyridin-2-yl}propanamido)-4-methoxybenzamide
• IUPAC Traditional name: 3-(3-{3H-imidazo[4,5-b]pyridin-2-yl}propanamido)-4-methoxybenzamide

Database IDs

• PubChem SID: 164282143
• PubChem CID: 71692197

CALCULATED PROPERTIES

• Acid pKa: 11.499885
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4841301
• LogD (pH = 7.4): 0.48445678
• Log P: 0.48449203
• Molar Refractivity: 91.9171 cm^3
• Polarizability: 34.78203 Å^3
• Polar Surface Area: 122.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds