N2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase ID: 506418
• Molecular Formular: C13H17N5O
• Molecular Mass: 259.30698
• Monoisotopic Mass: 259.14331019
• SMILES: o1c(nnc1NCCNc1ncccc1C)C1CC1
• Canonical SMILES: Cc1cccnc1NCCNc1nnc(o1)C1CC1
• InChI: InChI=1S/C13H17N5O/c1-9-3-2-6-14-11(9)15-7-8-16-13-18-17-12(19-13)10-4-5-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,15)(H,16,18)
• InChIKey: OPJZULDWPQDQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• Synonyms: (5-cyclopropyl-1,3,4-oxadiazol-2-yl){2-[(3-methylpyridin-2-yl)amino]ethyl}amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.424924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07356726
• LogD (pH = 7.4): 1.0087712
• Log P: 1.1792802
• Molar Refractivity: 75.9712 cm^3
• Polarizability: 26.606325 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.63
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6