N-ethyl-5-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 767191
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1c(onc1c1ccccc1)C1CN(Cc2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-2-21-20-22-11-15(12-23-20)13-26-10-6-9-17(14-26)19-24-18(25-27-19)16-7-4-3-5-8-16/h3-5,7-8,11-12,17H,2,6,9-10,13-14H2,1H3,(H,21,22,23)
• InChIKey: UBAYKISPGJIKMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5727811
• LogD (pH = 7.4): 2.3627725
• Log P: 3.2127733
• Molar Refractivity: 118.2635 cm^3
• Polarizability: 40.104866 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -3.36
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 6