3-({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)butan-1-ol

• ChemBase ID: 668066
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(c(nc([nH]1)CNC(CCO)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: OCCC(NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1)C
• InChI: InChI=1S/C20H24N4O/c1-14-6-8-16(9-7-14)19-20(17-5-3-4-11-21-17)24-18(23-19)13-22-15(2)10-12-25/h3-9,11,15,22,25H,10,12-13H2,1-2H3,(H,23,24)
• InChIKey: RWSKLIAMYOSSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)butan-1-ol
• IUPAC Traditional name: 3-({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)butan-1-ol
• Synonyms: 3-({[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}amino)butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.095118
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.072134204
• LogD (pH = 7.4): 1.8120053
• Log P: 2.5546253
• Molar Refractivity: 99.4545 cm^3
• Polarizability: 41.364212 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.11
• LOG S: -3.3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 7