2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 676483
• Molecular Formular: C17H15N5O
• Molecular Mass: 305.3339
• Monoisotopic Mass: 305.12766013
• SMILES: c1(c(c2onc(c2)CC)cc(nc1N)c1ncc(cc1)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1onc(c1)CC)c1ccc(cn1)C
• InChI: InChI=1S/C17H15N5O/c1-3-11-6-16(23-22-11)12-7-15(21-17(19)13(12)8-18)14-5-4-10(2)9-20-14/h4-7,9H,3H2,1-2H3,(H2,19,21)
• InChIKey: LBLCRFHQENZHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3-ethyl-1,2-oxazol-5-yl)-6-(5-methylpyridin-2-yl)pyridine-3-carbonitrile
• Synonyms: 6-amino-4-(3-ethylisoxazol-5-yl)-5'-methyl-2,2'-bipyridine-5-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.661297
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8527486
• LogD (pH = 7.4): 2.8555186
• Log P: 2.855554
• Molar Refractivity: 87.5872 cm^3
• Polarizability: 34.793907 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -4.03
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 3