N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5-methyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 693623
• Molecular Formular: C9H13N5OS
• Molecular Mass: 239.29742
• Monoisotopic Mass: 239.08408106
• SMILES: o1c(nnc1C)NCCCc1nc(sc1)N
• Canonical SMILES: Cc1nnc(o1)NCCCc1csc(n1)N
• InChI: InChI=1S/C9H13N5OS/c1-6-13-14-9(15-6)11-4-2-3-7-5-16-8(10)12-7/h5H,2-4H2,1H3,(H2,10,12)(H,11,14)
• InChIKey: PBTYSAYGLXZVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5-methyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5-methyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5-methyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.281271
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.009526779
• LogD (pH = 7.4): 0.07924242
• Log P: 0.080514185
• Molar Refractivity: 64.0183 cm^3
• Polarizability: 22.410309 Å^3
• Polar Surface Area: 89.86 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.38
• LOG S: -2.01
• Polar Surface Area: 89.86 Å^2
• Rotatable Bonds: 5