4-hydroxy-2-[(phenylsulfanyl)methyl]-N-[3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 531739
• Molecular Formular: C17H18N6O2S
• Molecular Mass: 370.42882
• Monoisotopic Mass: 370.12119485
• SMILES: c1(c(nc(nc1)CSc1ccccc1)O)C(=O)NCCCn1ncnc1
• Canonical SMILES: O=C(c1cnc(nc1O)CSc1ccccc1)NCCCn1cncn1
• InChI: InChI=1S/C17H18N6O2S/c24-16(19-7-4-8-23-12-18-11-21-23)14-9-20-15(22-17(14)25)10-26-13-5-2-1-3-6-13/h1-3,5-6,9,11-12H,4,7-8,10H2,(H,19,24)(H,20,22,25)
• InChIKey: GQBFEBPURPBPKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.623557
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0169017
• LogD (pH = 7.4): 2.016899
• Log P: 2.017154
• Molar Refractivity: 113.0535 cm^3
• Polarizability: 37.548317 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.05
• LOG S: -2.8
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 8