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

• ChemBase ID: 432088
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1c(onc1CC(C)C)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C)C
• InChI: InChI=1S/C19H22N6O2/c1-13(2)9-16-23-17(27-24-16)12-25(3)18(26)14-10-20-19(21-11-14)22-15-7-5-4-6-8-15/h4-8,10-11,13H,9,12H2,1-3H3,(H,20,21,22)
• InChIKey: BNSNIFGFLUBXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809006
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7767003
• LogD (pH = 7.4): 2.7767036
• Log P: 2.7767055
• Molar Refractivity: 102.9829 cm^3
• Polarizability: 37.808372 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.24
• LOG S: -2.93
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 7