2,4-dimethoxy-6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1,3,5-triazine

• ChemBase ID: 438161
• Molecular Formular: C15H23N7O2S
• Molecular Mass: 365.45382
• Monoisotopic Mass: 365.16339401
• SMILES: n1(c(nnc1SC)CC1CCN(c2nc(nc(n2)OC)OC)CC1)C
• Canonical SMILES: COc1nc(nc(n1)OC)N1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C15H23N7O2S/c1-21-11(19-20-15(21)25-4)9-10-5-7-22(8-6-10)12-16-13(23-2)18-14(17-12)24-3/h10H,5-9H2,1-4H3
• InChIKey: UJNLJQIGIOYRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-6-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1,3,5-triazine
• IUPAC Traditional name: 2,4-dimethoxy-6-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1,3,5-triazine
• Synonyms: 2,4-dimethoxy-6-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1,3,5-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.7229795
• LogD (pH = 7.4): 2.7233763
• Log P: 2.7233813
• Molar Refractivity: 100.8265 cm^3
• Polarizability: 36.373352 Å^3
• Polar Surface Area: 91.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.05
• LOG S: -3.61
• Polar Surface Area: 91.08 Å^2
• Rotatable Bonds: 6