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

• ChemBase ID: 654686
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: c1(C2c3nc[nH]c3CCN2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H17N3O/c1-9-3-4-13-11(7-9)10(2)16(20-13)15-14-12(5-6-17-15)18-8-19-14/h3-4,7-8,15,17H,5-6H2,1-2H3,(H,18,19)
• InChIKey: AZZFSQPTFOTLMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.918308
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9614172
• LogD (pH = 7.4): 2.1515808
• Log P: 2.2681813
• Molar Refractivity: 78.195 cm^3
• Polarizability: 30.893137 Å^3
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -2.07
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 1