N-methyl-5-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}pyrimidin-2-amine

• ChemBase ID: 839910
• Molecular Formular: C12H15F3N6S
• Molecular Mass: 332.3479096
• Monoisotopic Mass: 332.10310017
• SMILES: n1(c(nc(n1)CCSC)c1cnc(nc1)NC)CC(F)(F)F
• Canonical SMILES: CSCCc1nn(c(n1)c1cnc(nc1)NC)CC(F)(F)F
• InChI: InChI=1S/C12H15F3N6S/c1-16-11-17-5-8(6-18-11)10-19-9(3-4-22-2)20-21(10)7-12(13,14)15/h5-6H,3-4,7H2,1-2H3,(H,16,17,18)
• InChIKey: CVKCVPYGFVRZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-5-{5-[2-(methylsulfanyl)ethyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}pyrimidin-2-amine
• Synonyms: N-methyl-5-[3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.091854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3654683
• LogD (pH = 7.4): 2.3657143
• Log P: 2.3657174
• Molar Refractivity: 103.1969 cm^3
• Polarizability: 29.19469 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.33
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7