3-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-5,7-dimethoxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 218988
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)OC)C)CC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCc2c(C1)[nH]cn2
• InChI: InChI=1S/C20H21N3O5/c1-11-13(8-18(24)23-5-4-14-15(9-23)22-10-21-14)20(25)28-17-7-12(26-2)6-16(27-3)19(11)17/h6-7,10H,4-5,8-9H2,1-3H3,(H,21,22)
• InChIKey: QWXSPCCJBDMZPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-5,7-dimethoxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-(2-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-5,7-dimethoxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164274898
• PubChem CID: 16408919

CALCULATED PROPERTIES

• Acid pKa: 12.306242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09399687
• LogD (pH = 7.4): 0.49955314
• Log P: 0.52341473
• Molar Refractivity: 101.1728 cm^3
• Polarizability: 38.722996 Å^3
• Polar Surface Area: 93.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds