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

• ChemBase ID: 410442
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c12nc[nH]c1CCNC2(CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCC1(C)NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H21N3O/c1-16(15-14(8-10-19-16)17-11-18-15)9-7-12-3-5-13(20-2)6-4-12/h3-6,11,19H,7-10H2,1-2H3,(H,17,18)
• InChIKey: PMTIGPYQKBVVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9646845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44218045
• LogD (pH = 7.4): 1.0976713
• Log P: 2.1705387
• Molar Refractivity: 79.9265 cm^3
• Polarizability: 30.94523 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: 2.1
• LOG S: -1.96
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 4