4-hydroxy-2-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase ID: 746859
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1c(nc(nc1)C)O)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cnc(nc1O)C)C)C
• InChI: InChI=1S/C14H19N5O3/c1-7(2)5-11-18-14(22-19-11)8(3)16-12(20)10-6-15-9(4)17-13(10)21/h6-8H,5H2,1-4H3,(H,16,20)(H,15,17,21)
• InChIKey: SDIHTFQOXJNTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-methyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.927297
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.696147
• LogD (pH = 7.4): 2.6960275
• Log P: 2.6961524
• Molar Refractivity: 81.0667 cm^3
• Polarizability: 29.54003 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.87
• LOG S: -2.17
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 5