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

• ChemBase ID: 418884
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N2CC(CC2)N(C)C)cc1
• Canonical SMILES: CN(C1CCN(C1)c1ccc(cn1)c1onc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-25(2)18-12-13-26(15-18)20-11-9-17(14-22-20)21-23-19(24-27-21)10-8-16-6-4-3-5-7-16/h3-7,9,11,14,18H,8,10,12-13,15H2,1-2H3
• InChIKey: XLCFWTOYAKLXKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.83691585
• LogD (pH = 7.4): 2.4799273
• Log P: 4.139456
• Molar Refractivity: 118.8939 cm^3
• Polarizability: 40.92864 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0

供应商提供(Chembridge)

• Log P: 3.3
• LOG S: -4.43
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0