N-[2-(dimethylamino)ethyl]-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase ID: 471473
• Molecular Formular: C17H18FN5O
• Molecular Mass: 327.3561232
• Monoisotopic Mass: 327.14953844
• SMILES: n1c(noc1c1cnc(NCCN(C)C)cc1)c1c(F)cccc1
• Canonical SMILES: CN(CCNc1ccc(cn1)c1onc(n1)c1ccccc1F)C
• InChI: InChI=1S/C17H18FN5O/c1-23(2)10-9-19-15-8-7-12(11-20-15)17-21-16(22-24-17)13-5-3-4-6-14(13)18/h3-8,11H,9-10H2,1-2H3,(H,19,20)
• InChIKey: DTTJJNWFIWIHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• Synonyms: N'-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-N,N-dimethyl-1,2-ethanediamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.2
• LOG S: -3.7
• Polar Surface Area: 67.08 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 19.399147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19142598
• LogD (pH = 7.4): 1.9408808
• Log P: 3.2973776
• Molar Refractivity: 113.7727 cm^3
• Polarizability: 34.788574 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6