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

• ChemBase ID: 715135
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c12C(NCCc2[nH]cn1)(Cc1cc(c(cc1)O)OC)C
• Canonical SMILES: COc1cc(ccc1O)CC1(C)NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H19N3O2/c1-15(14-11(5-6-18-15)16-9-17-14)8-10-3-4-12(19)13(7-10)20-2/h3-4,7,9,18-19H,5-6,8H2,1-2H3,(H,16,17)
• InChIKey: PJTHCPDXHRQZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.190428
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0859654
• LogD (pH = 7.4): 0.46771872
• Log P: 1.3130064
• Molar Refractivity: 77.3064 cm^3
• Polarizability: 29.704756 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.83
• LOG S: -0.9
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 3