N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase ID: 865927
• Molecular Formular: C13H20N6O2S2
• Molecular Mass: 356.4669
• Monoisotopic Mass: 356.10891591
• SMILES: n1(c(nnc1C)SCCNc1c(S(=O)(=O)C)cnc(n1)C)CC
• Canonical SMILES: CCn1c(SCCNc2nc(C)ncc2S(=O)(=O)C)nnc1C
• InChI: InChI=1S/C13H20N6O2S2/c1-5-19-10(3)17-18-13(19)22-7-6-14-12-11(23(4,20)21)8-15-9(2)16-12/h8H,5-7H2,1-4H3,(H,14,15,16)
• InChIKey: UGYAFSHRJRTXHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC Traditional name: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-methanesulfonyl-2-methylpyrimidin-4-amine
• Synonyms: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.50342
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.028814267
• LogD (pH = 7.4): 0.029560184
• Log P: 0.029569702
• Molar Refractivity: 95.639 cm^3
• Polarizability: 35.16424 Å^3
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.5
• LOG S: -3.6
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 7