2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-6-methylpyridine

• ChemBase ID: 772990
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1nc(ccc1)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C20H20N4O2/c1-13-4-3-5-17(21-13)20(25)24-11-10-16-18(12-24)23-19(22-16)14-6-8-15(26-2)9-7-14/h3-9H,10-12H2,1-2H3,(H,22,23)
• InChIKey: KGXBIWJWSWRLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-6-methylpyridine
• IUPAC Traditional name: 2-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-6-methylpyridine
• Synonyms: 2-(4-methoxyphenyl)-5-[(6-methylpyridin-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.804439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5950866
• LogD (pH = 7.4): 1.8519316
• Log P: 1.8565484
• Molar Refractivity: 108.8999 cm^3
• Polarizability: 38.01103 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -3.22
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3