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

• ChemBase ID: 528024
• Molecular Formular: C18H20N6O2S
• Molecular Mass: 384.4554
• Monoisotopic Mass: 384.13684491
• SMILES: c1(ncnn1CC)C(NC(=O)c1c(nc(nc1)CSc1ccccc1)O)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1cnc(nc1O)CSc1ccccc1)C
• InChI: InChI=1S/C18H20N6O2S/c1-3-24-16(20-11-21-24)12(2)22-17(25)14-9-19-15(23-18(14)26)10-27-13-7-5-4-6-8-13/h4-9,11-12H,3,10H2,1-2H3,(H,22,25)(H,19,23,26)
• InChIKey: XDYHFNPGIQHNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.613376
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.945698
• LogD (pH = 7.4): 2.9454825
• Log P: 2.9457407
• Molar Refractivity: 117.2812 cm^3
• Polarizability: 39.3026 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: 1.8
• LOG S: -3.54
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 7