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

• ChemBase ID: 491689
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1cccnc1
• InChI: InChI=1S/C19H20N4O/c1-24-16-6-4-15(5-7-16)19-21-17-8-10-23(13-18(17)22-19)12-14-3-2-9-20-11-14/h2-7,9,11H,8,10,12-13H2,1H3,(H,21,22)
• InChIKey: XSWXAAFTNHFUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.324037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0907603
• LogD (pH = 7.4): 1.7275909
• Log P: 1.9827323
• Molar Refractivity: 104.3513 cm^3
• Polarizability: 36.71101 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -0.79
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4