4-hydroxy-2-methyl-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 498628
• Molecular Formular: C12H10F3N3O3
• Molecular Mass: 301.2213096
• Monoisotopic Mass: 301.06742586
• SMILES: C(NC(=O)c1c(nc(nc1)C)O)(C(F)(F)F)c1occc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C12H10F3N3O3/c1-6-16-5-7(10(19)17-6)11(20)18-9(12(13,14)15)8-3-2-4-21-8/h2-5,9H,1H3,(H,18,20)(H,16,17,19)
• InChIKey: KIZJNMQZLMYMFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methyl-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-methyl-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-methyl-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.925671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.354259
• LogD (pH = 7.4): 2.354139
• Log P: 2.3542645
• Molar Refractivity: 65.74 cm^3
• Polarizability: 23.561237 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -3.04
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 4