3-{5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase ID: 695549
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1c([nH]c2c1CN(Cc1c(cc3c(c1)OCO3)OC)CC2)c1cnccc1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C20H20N4O3/c1-25-17-8-19-18(26-12-27-19)7-14(17)10-24-6-4-15-16(11-24)23-20(22-15)13-3-2-5-21-9-13/h2-3,5,7-9H,4,6,10-12H2,1H3,(H,22,23)
• InChIKey: GOPZRQKUFNVADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• IUPAC Traditional name: 3-{5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine
• Synonyms: 5-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.965891
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.88088614
• LogD (pH = 7.4): 1.5827742
• Log P: 1.6059657
• Molar Refractivity: 110.1182 cm^3
• Polarizability: 39.166084 Å^3
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.86
• LOG S: -2.44
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 4