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

• ChemBase ID: 440460
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NC2CCNC2)cc1
• Canonical SMILES: C1NCC(C1)Nc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-2-5-15(6-3-1)7-4-8-19-24-20(26-25-19)16-9-10-18(22-13-16)23-17-11-12-21-14-17/h1-3,5-6,9-10,13,17,21H,4,7-8,11-12,14H2,(H,22,23)
• InChIKey: QJILEVNTTGLRCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.455946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.14890295
• LogD (pH = 7.4): 0.7006953
• Log P: 3.5059476
• Molar Refractivity: 113.9654 cm^3
• Polarizability: 39.086617 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: 5
• H Donor: 2
• Log P: 3.82
• LOG S: -4.0
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 7