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

• ChemBase ID: 795426
• Molecular Formular: C15H9ClN4S
• Molecular Mass: 312.77676
• Monoisotopic Mass: 312.02364499
• SMILES: c1(c(nc(c2sc(cc2)Cl)cc1c1cnccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1ccc(s1)Cl
• InChI: InChI=1S/C15H9ClN4S/c16-14-4-3-13(21-14)12-6-10(9-2-1-5-19-8-9)11(7-17)15(18)20-12/h1-6,8H,(H2,18,20)
• InChIKey: BUCNZVYRTHCWLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.066061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.343489
• LogD (pH = 7.4): 3.3864355
• Log P: 3.3870184
• Molar Refractivity: 83.2347 cm^3
• Polarizability: 33.996323 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: 3.77
• LOG S: -4.97
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 2