5-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 546520
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1C(Cc2c(nc[nH]2)C1)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C19H20N4O3/c1-11-4-3-5-13(6-11)18-22-15(12(2)26-18)8-23-9-16-14(20-10-21-16)7-17(23)19(24)25/h3-6,10,17H,7-9H2,1-2H3,(H,20,21)(H,24,25)
• InChIKey: HOJZRZOIBKINQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3422756
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.48444235
• LogD (pH = 7.4): -0.7217346
• Log P: 0.5506822
• Molar Refractivity: 106.253 cm^3
• Polarizability: 37.040863 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.73
• LOG S: -5.31
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4