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

• ChemBase ID: 788407
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(NC2CCNC2)cc1
• Canonical SMILES: C1NCC(C1)Nc1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-2-4-14(5-3-1)6-8-18-23-19(25-24-18)15-7-9-17(21-12-15)22-16-10-11-20-13-16/h1-5,7,9,12,16,20H,6,8,10-11,13H2,(H,21,22)
• InChIKey: CABJKGSIVIURNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.455784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27133602
• LogD (pH = 7.4): 0.28045884
• Log P: 3.0857084
• Molar Refractivity: 109.3644 cm^3
• Polarizability: 37.242825 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: 5
• H Donor: 2
• Log P: 3.39
• LOG S: -3.53
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 6