4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 740116
• Molecular Formular: C15H12F3N7O2
• Molecular Mass: 379.2966896
• Monoisotopic Mass: 379.10045732
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C15H12F3N7O2/c16-15(17,18)12(10-3-1-2-4-20-10)24-14(27)9-5-21-11(23-13(9)26)6-25-8-19-7-22-25/h1-5,7-8,12H,6H2,(H,24,27)(H,21,23,26)
• InChIKey: AKKBFGBGVLKJRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.268984
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5999613
• LogD (pH = 7.4): 1.5588747
• Log P: 1.6090798
• Molar Refractivity: 98.3215 cm^3
• Polarizability: 31.247034 Å^3
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.34
• LOG S: -2.27
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 6