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

• ChemBase ID: 442027
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c12C(N(Cc3c(nccc3)OC)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: COc1ncccc1CN1CCc2c(C1Cc1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H22N4O/c1-25-20-16(8-5-10-21-20)13-24-11-9-17-19(23-14-22-17)18(24)12-15-6-3-2-4-7-15/h2-8,10,14,18H,9,11-13H2,1H3,(H,22,23)
• InChIKey: RQYJPQVAILUKIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.996245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5031528
• LogD (pH = 7.4): 2.626459
• Log P: 2.7775102
• Molar Refractivity: 98.6761 cm^3
• Polarizability: 37.803158 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -3.92
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5