5-methyl-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase ID: 706036
• Molecular Formular: C12H14F3N7S
• Molecular Mass: 345.3466696
• Monoisotopic Mass: 345.09834914
• SMILES: c1(sc(nn1)N1CCN(c2nc(ncc2C)N)CC1)C(F)(F)F
• Canonical SMILES: Nc1ncc(c(n1)N1CCN(CC1)c1nnc(s1)C(F)(F)F)C
• InChI: InChI=1S/C12H14F3N7S/c1-7-6-17-10(16)18-8(7)21-2-4-22(5-3-21)11-20-19-9(23-11)12(13,14)15/h6H,2-5H2,1H3,(H2,16,17,18)
• InChIKey: MVPMQDHSDJATKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC Traditional name: 5-methyl-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidin-2-amine
• Synonyms: 5-methyl-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.6213
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.337742
• LogD (pH = 7.4): 2.407637
• Log P: 2.5684476
• Molar Refractivity: 83.956 cm^3
• Polarizability: 28.31054 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.94
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 3