3-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-7,8-dimethoxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 219018
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2OC)OC)CC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N1CCc2c(C1)[nH]cn2
• InChI: InChI=1S/C20H21N3O5/c1-11-12-4-5-16(26-2)19(27-3)18(12)28-20(25)13(11)8-17(24)23-7-6-14-15(9-23)22-10-21-14/h4-5,10H,6-9H2,1-3H3,(H,21,22)
• InChIKey: MWYKJMJHUGKMHT-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)-7,8-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)-7,8-dimethoxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164274928
• PubChem CID: 16408945

CALCULATED PROPERTIES

• Acid pKa: 12.306582
• 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: 38.72466 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