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

• ChemBase ID: 850116
• Molecular Formular: C17H18N6O2S
• Molecular Mass: 370.42882
• Monoisotopic Mass: 370.12119485
• SMILES: c1(c(nc(nc1)CSc1ccccc1)O)C(=O)NCCc1ncnn1C
• Canonical SMILES: O=C(c1cnc(nc1O)CSc1ccccc1)NCCc1ncnn1C
• InChI: InChI=1S/C17H18N6O2S/c1-23-15(20-11-21-23)7-8-18-16(24)13-9-19-14(22-17(13)25)10-26-12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H,18,24)(H,19,22,25)
• InChIKey: IDYIYQDVHKVMRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.623098
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.262135
• LogD (pH = 7.4): 2.261988
• Log P: 2.2622411
• Molar Refractivity: 112.7381 cm^3
• Polarizability: 37.469822 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.09
• LOG S: -2.83
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 7