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

• ChemBase ID: 579703
• Molecular Formular: C17H14N4O
• Molecular Mass: 290.31926
• Monoisotopic Mass: 290.11676109
• SMILES: c1(c2c(c(nc(c2)c2ncccc2)N)C#N)oc(c(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1oc(c(c1)C)C)c1ccccn1
• InChI: InChI=1S/C17H14N4O/c1-10-7-16(22-11(10)2)12-8-15(14-5-3-4-6-20-14)21-17(19)13(12)9-18/h3-8H,1-2H3,(H2,19,21)
• InChIKey: IHEWUVSOTIFWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.746069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.997842
• LogD (pH = 7.4): 2.998896
• Log P: 2.9989095
• Molar Refractivity: 84.5899 cm^3
• Polarizability: 33.85435 Å^3
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.51
• LOG S: -4.58
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 2