5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-3-yl)pyridin-2-amine

• ChemBase ID: 401058
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: n1c(noc1c1cnc(NC2CCNC2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1ccc(nc1)NC1CNCC1
• InChI: InChI=1S/C18H19N5O/c1-12-4-2-3-5-15(12)17-22-18(24-23-17)13-6-7-16(20-10-13)21-14-8-9-19-11-14/h2-7,10,14,19H,8-9,11H2,1H3,(H,20,21)
• InChIKey: HFGYHHVMEAVYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-3-yl)pyridin-2-amine
• IUPAC Traditional name: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-3-yl)pyridin-2-amine
• Synonyms: 5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-pyrrolidin-3-ylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.44336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.15452214
• LogD (pH = 7.4): 0.39745393
• Log P: 3.2024984
• Molar Refractivity: 115.8694 cm^3
• Polarizability: 36.170013 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.85
• LOG S: -3.82
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4