2-amino-6-tert-butyl-4-(dimethyl-1,2-oxazol-4-yl)pyridine-3-carbonitrile

• ChemBase ID: 518459
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1(c2c(onc2C)C)c(c(nc(c1)C(C)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(C)noc1C)C(C)(C)C
• InChI: InChI=1S/C15H18N4O/c1-8-13(9(2)20-19-8)10-6-12(15(3,4)5)18-14(17)11(10)7-16/h6H,1-5H3,(H2,17,18)
• InChIKey: BWMCBPIJKOLBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-tert-butyl-4-(dimethyl-1,2-oxazol-4-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-tert-butyl-4-(dimethyl-1,2-oxazol-4-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-tert-butyl-4-(3,5-dimethylisoxazol-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.394775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6498652
• LogD (pH = 7.4): 2.650798
• Log P: 2.65081
• Molar Refractivity: 79.2499 cm^3
• Polarizability: 30.157492 Å^3
• Polar Surface Area: 88.73 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: 3.3
• LOG S: -4.25
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 2