3-[5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenol

• ChemBase ID: 771947
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1cccnc1
• InChI: InChI=1S/C18H18N4O/c23-15-5-1-4-14(9-15)18-17-16(20-12-21-17)6-8-22(18)11-13-3-2-7-19-10-13/h1-5,7,9-10,12,18,23H,6,8,11H2,(H,20,21)
• InChIKey: OPHKDEKMSLEASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenol
• IUPAC Traditional name: 3-[5-(pyridin-3-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenol
• Synonyms: 3-[5-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.385676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8482482
• LogD (pH = 7.4): 1.6888877
• Log P: 1.7484974
• Molar Refractivity: 89.1253 cm^3
• Polarizability: 34.11206 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: 0.27
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3