2-(8-methylquinolin-5-yl)pyridine-3-carbonitrile

• ChemBase ID: 662272
• Molecular Formular: C16H11N3
• Molecular Mass: 245.27864
• Monoisotopic Mass: 245.09529737
• SMILES: c1(c2c(C#N)cccn2)c2c(nccc2)c(cc1)C
• Canonical SMILES: N#Cc1cccnc1c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C16H11N3/c1-11-6-7-14(13-5-3-9-18-15(11)13)16-12(10-17)4-2-8-19-16/h2-9H,1H3
• InChIKey: BMMLQGHCIBARMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-methylquinolin-5-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(8-methylquinolin-5-yl)pyridine-3-carbonitrile
• Synonyms: 2-(8-methylquinolin-5-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2913802
• LogD (pH = 7.4): 3.315504
• Log P: 3.3158214
• Molar Refractivity: 73.3494 cm^3
• Polarizability: 30.753271 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: 2.76
• LOG S: -3.61
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1