1-(2-oxo-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 586113
• Molecular Formular: C17H16N6O3
• Molecular Mass: 352.34734
• Monoisotopic Mass: 352.1283884
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Cn2c(=O)nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Cn1cccnc1=O
• InChI: InChI=1S/C17H16N6O3/c24-14(11-22-9-4-8-19-17(22)25)23-10-3-6-13(23)16-20-15(21-26-16)12-5-1-2-7-18-12/h1-2,4-5,7-9,13H,3,6,10-11H2
• InChIKey: ZFEZYJSOUAABMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-(2-oxo-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)pyrimidin-2-one
• Synonyms: 1-(2-oxo-2-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}ethyl)-2(1H)-pyrimidinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.33
• LOG S: -2.8
• Polar Surface Area: 107.01 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.96470374
• LogD (pH = 7.4): 0.9647038
• Log P: 0.9647038
• Molar Refractivity: 102.3999 cm^3
• Polarizability: 34.761986 Å^3
• Polar Surface Area: 104.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.119541
• H Acceptors: 6