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

• ChemBase ID: 222395
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1cc(OC)ccc1)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)N1CCc2c(C1c1cccc(c1)OC)[nH]cn2
• InChI: InChI=1S/C18H22N4O4/c1-25-13-5-3-4-12(10-13)17-16-14(20-11-21-16)7-9-22(17)18(24)19-8-6-15(23)26-2/h3-5,10-11,17H,6-9H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: RYILKPIHZZTPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278305
• PubChem CID: 42649010

CALCULATED PROPERTIES

• Acid pKa: 12.11671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18519793
• LogD (pH = 7.4): 0.3703348
• Log P: 0.3903695
• Molar Refractivity: 94.3085 cm^3
• Polarizability: 36.410362 Å^3
• Polar Surface Area: 96.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds