2-(quinolin-3-yl)pyridine-4-carbonitrile

• ChemBase ID: 676989
• Molecular Formular: C15H9N3
• Molecular Mass: 231.25206
• Monoisotopic Mass: 231.0796473
• SMILES: c1(c2nccc(C#N)c2)cc2c(nc1)cccc2
• Canonical SMILES: N#Cc1ccnc(c1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C15H9N3/c16-9-11-5-6-17-15(7-11)13-8-12-3-1-2-4-14(12)18-10-13/h1-8,10H
• InChIKey: BPFHSFFOXDPUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-3-yl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(quinolin-3-yl)pyridine-4-carbonitrile
• Synonyms: 2-quinolin-3-ylisonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7967165
• LogD (pH = 7.4): 2.8023279
• Log P: 2.8023999
• Molar Refractivity: 68.3082 cm^3
• Polarizability: 28.986557 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -3.46
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1