4-hydroxy-2-methyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 420967
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: n1(c(nnc1)CNC(=O)c1c(nc(nc1)C)O)CCc1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C17H18N6O2/c1-12-18-9-14(17(25)21-12)16(24)19-10-15-22-20-11-23(15)8-7-13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3,(H,19,24)(H,18,21,25)
• InChIKey: APRQOQSHXDOXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-methyl-N-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-methyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.936004
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.425268
• LogD (pH = 7.4): 1.4252672
• Log P: 1.4253913
• Molar Refractivity: 94.9911 cm^3
• Polarizability: 34.279984 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.92
• LOG S: -2.45
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 6