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

• ChemBase ID: 722449
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(OCC(C)C)cccc1
• Canonical SMILES: CC(COc1ccccc1c1nc2c([nH]1)CCNC2)C
• InChI: InChI=1S/C16H21N3O/c1-11(2)10-20-15-6-4-3-5-12(15)16-18-13-7-8-17-9-14(13)19-16/h3-6,11,17H,7-10H2,1-2H3,(H,18,19)
• InChIKey: JGKYEZBSDGCZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.912307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2183072
• LogD (pH = 7.4): 1.5102577
• Log P: 2.3371868
• Molar Refractivity: 90.3451 cm^3
• Polarizability: 31.709797 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -2.06
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 4