4-hydroxy-2-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 836684
• Molecular Formular: C15H14N6O2
• Molecular Mass: 310.31066
• Monoisotopic Mass: 310.11782372
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C15H14N6O2/c1-10-17-7-12(15(23)20-10)14(22)18-6-11-4-2-3-5-13(11)21-9-16-8-19-21/h2-5,7-9H,6H2,1H3,(H,18,22)(H,17,20,23)
• InChIKey: XDAQITPDEVVSDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-methyl-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-methyl-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9423685
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5290624
• LogD (pH = 7.4): 1.5290444
• Log P: 1.5291667
• Molar Refractivity: 85.7646 cm^3
• Polarizability: 31.406254 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.61
• LOG S: -1.98
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 4