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

• ChemBase ID: 543260
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: o1c(nnc1NCCc1nc(c[nH]1)C)C(C)(C)C
• Canonical SMILES: Cc1c[nH]c(n1)CCNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C12H19N5O/c1-8-7-14-9(15-8)5-6-13-11-17-16-10(18-11)12(2,3)4/h7H,5-6H2,1-4H3,(H,13,17)(H,14,15)
• InChIKey: PMUMTLNAYYYVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.741494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1970107
• LogD (pH = 7.4): 0.91152596
• Log P: 1.0818673
• Molar Refractivity: 70.9791 cm^3
• Polarizability: 25.676252 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.0
• LOG S: -2.64
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 5