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

• ChemBase ID: 448619
• Molecular Formular: C17H16N6O4
• Molecular Mass: 368.34674
• Monoisotopic Mass: 368.12330302
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Cc2c(=O)[nH]c(=O)[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H16N6O4/c24-13(8-10-9-19-17(26)21-15(10)25)23-7-3-5-12(23)16-20-14(22-27-16)11-4-1-2-6-18-11/h1-2,4,6,9,12H,3,5,7-8H2,(H2,19,21,25,26)
• InChIKey: CUAFVNNWTMVSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-oxo-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-oxo-2-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(2-oxo-2-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}ethyl)-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673476
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.36274752
• LogD (pH = 7.4): 0.3604888
• Log P: 0.36277643
• Molar Refractivity: 102.9326 cm^3
• Polarizability: 35.29837 Å^3
• Polar Surface Area: 130.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.01
• LOG S: -3.19
• Polar Surface Area: 137.84 Å^2
• Rotatable Bonds: 4