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

• ChemBase ID: 840659
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c12C(N(Cc3c(c(ncc3CO)C)O)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: OCc1cnc(c(c1CN1CCc2c(C1Cc1ccccc1)nc[nH]2)O)C
• InChI: InChI=1S/C21H24N4O2/c1-14-21(27)17(16(12-26)10-22-14)11-25-8-7-18-20(24-13-23-18)19(25)9-15-5-3-2-4-6-15/h2-6,10,13,19,26-27H,7-9,11-12H2,1H3,(H,23,24)
• InChIKey: NYQBUDPOFZLSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.317057
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.61727214
• LogD (pH = 7.4): 0.8379706
• Log P: 1.0200442
• Molar Refractivity: 105.2877 cm^3
• Polarizability: 40.100765 Å^3
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.43
• LOG S: -3.08
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 5