N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 715180
• Molecular Formular: C8H8F3N7
• Molecular Mass: 259.1912296
• Monoisotopic Mass: 259.07932795
• SMILES: c1(nnn[nH]1)C(Nc1nc(C(F)(F)F)ncc1)C
• Canonical SMILES: CC(c1nnn[nH]1)Nc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C8H8F3N7/c1-4(6-15-17-18-16-6)13-5-2-3-12-7(14-5)8(9,10)11/h2-4H,1H3,(H,12,13,14)(H,15,16,17,18)
• InChIKey: XAUWBEYQZGQFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: N-[1-(1H-tetrazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0475364
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.31400892
• LogD (pH = 7.4): -0.017266028
• Log P: 1.5271097
• Molar Refractivity: 59.5583 cm^3
• Polarizability: 19.54634 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.99
• LOG S: -1.36
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 4