2-{[methyl(quinolin-5-ylmethyl)amino]methyl}benzonitrile

• ChemBase ID: 621557
• Molecular Formular: C19H17N3
• Molecular Mass: 287.35838
• Monoisotopic Mass: 287.14224756
• SMILES: N#Cc1c(CN(Cc2c3c(nccc3)ccc2)C)cccc1
• Canonical SMILES: N#Cc1ccccc1CN(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C19H17N3/c1-22(13-16-7-3-2-6-15(16)12-20)14-17-8-4-10-19-18(17)9-5-11-21-19/h2-11H,13-14H2,1H3
• InChIKey: YQDNUQFMNMBQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5012523
• LogD (pH = 7.4): 3.1984103
• Log P: 3.6528666
• Molar Refractivity: 88.8562 cm^3
• Polarizability: 35.53455 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.2
• LOG S: -3.29
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 4