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

• ChemBase ID: 654897
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1c1nc2c([nH]1)CCNC2)C
• InChI: InChI=1S/C14H17N3O/c1-9-3-4-13(18-2)10(7-9)14-16-11-5-6-15-8-12(11)17-14/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,17)
• InChIKey: LRCBYPSXULCRSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.912852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9491791
• LogD (pH = 7.4): 0.7793876
• Log P: 1.606305
• Molar Refractivity: 81.6421 cm^3
• Polarizability: 27.940056 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.26
• LOG S: -1.04
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 2