2-amino-6-(5-methylpyridin-2-yl)-4-(thiophen-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 687531
• Molecular Formular: C16H12N4S
• Molecular Mass: 292.35828
• Monoisotopic Mass: 292.0782674
• SMILES: c1(c(cc(nc1N)c1ncc(cc1)C)c1sccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccs1)c1ccc(cn1)C
• InChI: InChI=1S/C16H12N4S/c1-10-4-5-13(19-9-10)14-7-11(15-3-2-6-21-15)12(8-17)16(18)20-14/h2-7,9H,1H3,(H2,18,20)
• InChIKey: REQDAUVFQVKXEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(5-methylpyridin-2-yl)-4-(thiophen-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(5-methylpyridin-2-yl)-4-(thiophen-2-yl)pyridine-3-carbonitrile
• Synonyms: 6-amino-5'-methyl-4-(2-thienyl)-2,2'-bipyridine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.88972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5133736
• LogD (pH = 7.4): 3.5162132
• Log P: 3.5162494
• Molar Refractivity: 83.9392 cm^3
• Polarizability: 33.87844 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.57
• LOG S: -4.65
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 2