6-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyridine-3-carboxylic acid

• ChemBase ID: 343431
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(c1ncc(C(=O)O)cc1)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C19H18N4O3/c1-26-14-4-2-3-12(9-14)18-21-15-7-8-23(11-16(15)22-18)17-6-5-13(10-20-17)19(24)25/h2-6,9-10H,7-8,11H2,1H3,(H,21,22)(H,24,25)
• InChIKey: OUFUGZQSVDWXEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyridine-3-carboxylic acid
• Synonyms: 6-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.977799
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3039085
• LogD (pH = 7.4): -0.23709925
• Log P: 0.45491388
• Molar Refractivity: 107.8069 cm^3
• Polarizability: 36.80671 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.37
• LOG S: -3.78
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 4