2-tert-butyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

• ChemBase ID: 787679
• Molecular Formular: C11H14F3N3O2
• Molecular Mass: 277.2429696
• Monoisotopic Mass: 277.10381136
• SMILES: n1c(c(C(=O)NCC(F)(F)F)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCC(F)(F)F
• InChI: InChI=1S/C11H14F3N3O2/c1-10(2,3)9-15-4-6(8(19)17-9)7(18)16-5-11(12,13)14/h4H,5H2,1-3H3,(H,16,18)(H,15,17,19)
• InChIKey: YSUISBIRJRSCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-tert-butyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• Synonyms: 2-tert-butyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.878671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2876594
• LogD (pH = 7.4): 3.2875228
• Log P: 3.2876627
• Molar Refractivity: 62.7687 cm^3
• Polarizability: 22.514421 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -2.89
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4