2-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)benzonitrile

• ChemBase ID: 781450
• Molecular Formular: C17H19N3
• Molecular Mass: 265.35286
• Monoisotopic Mass: 265.15789762
• SMILES: N#Cc1c(CN(Cc2ncc(cc2)CC)C)cccc1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ccccc1C#N)C
• InChI: InChI=1S/C17H19N3/c1-3-14-8-9-17(19-11-14)13-20(2)12-16-7-5-4-6-15(16)10-18/h4-9,11H,3,12-13H2,1-2H3
• InChIKey: OKNKTGIIUNKXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)benzonitrile
• IUPAC Traditional name: 2-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)benzonitrile
• Synonyms: 2-{[[(5-ethylpyridin-2-yl)methyl](methyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7443414
• LogD (pH = 7.4): 3.3022165
• Log P: 3.3170013
• Molar Refractivity: 81.898 cm^3
• Polarizability: 31.542515 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -1.52
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 5