5-hydroxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazine-2-carboxamide

• ChemBase ID: 539259
• Molecular Formular: C14H12N6O3
• Molecular Mass: 312.28348
• Monoisotopic Mass: 312.09708827
• SMILES: n1c(noc1CN(C(=O)c1ncc(nc1)O)C)c1cnccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C14H12N6O3/c1-20(14(22)10-6-17-11(21)7-16-10)8-12-18-13(19-23-12)9-3-2-4-15-5-9/h2-7H,8H2,1H3,(H,17,21)
• InChIKey: ZDYRCFOOLSLDOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazine-2-carboxamide
• IUPAC Traditional name: 5-hydroxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrazine-2-carboxamide
• Synonyms: 5-hydroxy-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.692095
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.31698245
• LogD (pH = 7.4): 0.320561
• Log P: 0.32278547
• Molar Refractivity: 90.3483 cm^3
• Polarizability: 29.857864 Å^3
• Polar Surface Area: 118.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.35
• LOG S: -2.49
• Polar Surface Area: 118.13 Å^2
• Rotatable Bonds: 4