2-amino-4-(6-methylquinolin-5-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase ID: 646449
• Molecular Formular: C21H15N5
• Molecular Mass: 337.3773
• Monoisotopic Mass: 337.13274551
• SMILES: c1(c(c(nc(c1)c1cnccc1)N)C#N)c1c2c(nccc2)ccc1C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)ccc2c1cccn2)c1cccnc1
• InChI: InChI=1S/C21H15N5/c1-13-6-7-18-15(5-3-9-25-18)20(13)16-10-19(14-4-2-8-24-12-14)26-21(23)17(16)11-22/h2-10,12H,1H3,(H2,23,26)
• InChIKey: RGQSBWHEHWXCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(6-methylquinolin-5-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(6-methylquinolin-5-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile
• Synonyms: 6-amino-4-(6-methylquinolin-5-yl)-2,3'-bipyridine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.203667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4470677
• LogD (pH = 7.4): 3.5100656
• Log P: 3.5109057
• Molar Refractivity: 101.3426 cm^3
• Polarizability: 41.981274 Å^3
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.66
• LOG S: -5.05
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 2