N3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase ID: 420743
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: o1c(nnc1NCCCNc1cnccc1)C(C)(C)C
• Canonical SMILES: CC(c1nnc(o1)NCCCNc1cccnc1)(C)C
• InChI: InChI=1S/C14H21N5O/c1-14(2,3)12-18-19-13(20-12)17-9-5-8-16-11-6-4-7-15-10-11/h4,6-7,10,16H,5,8-9H2,1-3H3,(H,17,19)
• InChIKey: QFWZAMYWCUXDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC Traditional name: N3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-N1-(pyridin-3-yl)propane-1,3-diamine
• Synonyms: (5-tert-butyl-1,3,4-oxadiazol-2-yl)[3-(pyridin-3-ylamino)propyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.037344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.84190196
• LogD (pH = 7.4): 1.1447027
• Log P: 1.1511011
• Molar Refractivity: 81.7851 cm^3
• Polarizability: 29.235476 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -2.64
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7