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

• ChemBase ID: 414590
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(C(=O)N(Cc2nc(no2)CC(C)C)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)C)C
• InChI: InChI=1S/C20H23N5O3/c1-12(2)9-16-22-17(28-24-16)11-25(4)20(27)15-10-21-18(23-19(15)26)14-7-5-13(3)6-8-14/h5-8,10,12H,9,11H2,1-4H3,(H,21,23,26)
• InChIKey: NLAMKMOKMCPPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 4.750386
• LogD (pH = 7.4): 4.7502155
• Log P: 4.75039
• Molar Refractivity: 117.2974 cm^3
• Polarizability: 39.716816 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.783405
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.1
• LOG S: -3.77
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7