5-tert-butyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 708946
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: o1c(nnc1NCc1ncc(nc1)C)C(C)(C)C
• Canonical SMILES: Cc1cnc(cn1)CNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C12H17N5O/c1-8-5-14-9(6-13-8)7-15-11-17-16-10(18-11)12(2,3)4/h5-6H,7H2,1-4H3,(H,15,17)
• InChIKey: QFIJFOAOUCMVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-tert-butyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-tert-butyl-N-[(5-methylpyrazin-2-yl)methyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6694145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5362423
• LogD (pH = 7.4): 0.5340721
• Log P: 0.53628516
• Molar Refractivity: 69.1619 cm^3
• Polarizability: 25.30136 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -1.85
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 4