N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 624439
• Molecular Formular: C7H6F3N7
• Molecular Mass: 245.1646496
• Monoisotopic Mass: 245.06367789
• SMILES: n1nc([nH]n1)CNc1nc(C(F)(F)F)ccn1
• Canonical SMILES: FC(c1ccnc(n1)NCc1nnn[nH]1)(F)F
• InChI: InChI=1S/C7H6F3N7/c8-7(9,10)4-1-2-11-6(13-4)12-3-5-14-16-17-15-5/h1-2H,3H2,(H,11,12,13)(H,14,15,16,17)
• InChIKey: GRLNUTNDUJAKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.116059
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.68305147
• LogD (pH = 7.4): -1.0844615
• Log P: 0.3279605
• Molar Refractivity: 54.664 cm^3
• Polarizability: 17.777258 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: -0.2
• LOG S: -1.64
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 4