methyl 2-{[4-(2,3-dimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}acetate

• ChemBase ID: 221558
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: C1(N(C(=O)NCC(=O)OC)CCc2c1[nH]cn2)c1c(c(OC)ccc1)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCc2c(C1c1cccc(c1OC)OC)[nH]cn2
• InChI: InChI=1S/C18H22N4O5/c1-25-13-6-4-5-11(17(13)27-3)16-15-12(20-10-21-15)7-8-22(16)18(24)19-9-14(23)26-2/h4-6,10,16H,7-9H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: MVTHFVLESFYICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(2,3-dimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}acetate
• IUPAC Traditional name: methyl 2-[4-(2,3-dimethoxyphenyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]acetate

Database IDs

• PubChem SID: 164277468
• PubChem CID: 42648840

CALCULATED PROPERTIES

• Acid pKa: 12.112346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.57944167
• LogD (pH = 7.4): -0.024312638
• Log P: -0.0043144985
• Molar Refractivity: 96.0723 cm^3
• Polarizability: 37.126316 Å^3
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds