2-amino-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

• ChemBase ID: 392836
• Molecular Formular: C15H11F3N6O2
• Molecular Mass: 364.2820496
• Monoisotopic Mass: 364.08955828
• SMILES: c1(c(C(F)(F)F)nc(nc1)N)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C15H11F3N6O2/c16-15(17,18)11-9(6-21-14(19)22-11)12(25)20-7-10-23-24-13(26-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,20,25)(H2,19,21,22)
• InChIKey: IDURTNOXYACASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• Synonyms: 2-amino-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.606048
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0414258
• LogD (pH = 7.4): 1.0414574
• Log P: 1.0414603
• Molar Refractivity: 96.9123 cm^3
• Polarizability: 30.662577 Å^3
• Polar Surface Area: 119.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.82
• LOG S: -2.56
• Polar Surface Area: 119.82 Å^2
• Rotatable Bonds: 5