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

• ChemBase ID: 344943
• Molecular Formular: C16H17N7O2
• Molecular Mass: 339.35188
• Monoisotopic Mass: 339.14437282
• SMILES: c1(ncnn1CC)C(NC(=O)c1c(nc(nc1)c1ncccc1)O)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1cnc(nc1O)c1ccccn1)C
• InChI: InChI=1S/C16H17N7O2/c1-3-23-14(19-9-20-23)10(2)21-15(24)11-8-18-13(22-16(11)25)12-6-4-5-7-17-12/h4-10H,3H2,1-2H3,(H,21,24)(H,18,22,25)
• InChIKey: ZPTCSYJSRSZIFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.613132
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9447302
• LogD (pH = 7.4): 1.9445462
• Log P: 1.9448051
• Molar Refractivity: 113.1336 cm^3
• Polarizability: 34.222237 Å^3
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.41
• LOG S: -2.02
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 5