4-hydroxy-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 476786
• Molecular Formular: C16H16N6O3
• Molecular Mass: 340.33664
• Monoisotopic Mass: 340.1283884
• SMILES: n1c(onc1C)C(NC(=O)c1c(nc(nc1)c1cnccc1)O)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C16H16N6O3/c1-3-12(16-19-9(2)22-25-16)20-14(23)11-8-18-13(21-15(11)24)10-5-4-6-17-7-10/h4-8,12H,3H2,1-2H3,(H,20,23)(H,18,21,24)
• InChIKey: FJACOESDSNGRDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.733022
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.413813
• LogD (pH = 7.4): 2.4214957
• Log P: 2.4217942
• Molar Refractivity: 100.444 cm^3
• Polarizability: 33.432556 Å^3
• Polar Surface Area: 126.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.8
• LOG S: -2.37
• Polar Surface Area: 126.92 Å^2
• Rotatable Bonds: 5