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

• ChemBase ID: 842770
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)C)c(nc(nc1)c1ccccc1)O
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)c1cnc(nc1O)c1ccccc1)C)C
• InChI: InChI=1S/C19H21N5O3/c1-12(2)9-16-21-15(23-27-16)11-24(3)19(26)14-10-20-17(22-18(14)25)13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3,(H,20,22,25)
• InChIKey: TZKBYJUCYLXINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.779623
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.2505794
• LogD (pH = 7.4): 4.250407
• Log P: 4.250583
• Molar Refractivity: 112.2562 cm^3
• Polarizability: 37.957973 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.64
• LOG S: -3.28
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 6