5-(oxan-3-yl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 749563
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C1COCCC1
• Canonical SMILES: C1CCC(CO1)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-2-5-13(6-3-1)17-18-15-8-9-20(11-16(15)19-17)14-7-4-10-21-12-14/h1-3,5-6,14H,4,7-12H2,(H,18,19)
• InChIKey: PFERUNVKDRVATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxan-3-yl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-(oxan-3-yl)-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2-phenyl-5-(tetrahydro-2H-pyran-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.256065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26368392
• LogD (pH = 7.4): 1.7944119
• Log P: 2.052192
• Molar Refractivity: 93.6871 cm^3
• Polarizability: 32.83129 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -1.92
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 2