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

• ChemBase ID: 744883
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c(noc1CC(C)C)CNC(=O)c1cnc(nc1)c1ccccc1
• Canonical SMILES: CC(Cc1onc(n1)CNC(=O)c1cnc(nc1)c1ccccc1)C
• InChI: InChI=1S/C18H19N5O2/c1-12(2)8-16-22-15(23-25-16)11-21-18(24)14-9-19-17(20-10-14)13-6-4-3-5-7-13/h3-7,9-10,12H,8,11H2,1-2H3,(H,21,24)
• InChIKey: BXULURWVESPLGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.765702
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.018069
• LogD (pH = 7.4): 3.01807
• Log P: 3.018072
• Molar Refractivity: 105.0651 cm^3
• Polarizability: 35.49021 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.47
• LOG S: -3.77
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 6