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

• ChemBase ID: 735821
• Molecular Formular: C10H11F3N6
• Molecular Mass: 272.2297496
• Monoisotopic Mass: 272.09972904
• SMILES: c1(nc([nH]n1)C)C(Nc1nc(C(F)(F)F)ncc1)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)Nc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C10H11F3N6/c1-5(8-16-6(2)18-19-8)15-7-3-4-14-9(17-7)10(11,12)13/h3-5H,1-2H3,(H,14,15,17)(H,16,18,19)
• InChIKey: AKCFUYOTMLDNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.027335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3999968
• LogD (pH = 7.4): 2.3906174
• Log P: 2.4004583
• Molar Refractivity: 64.7836 cm^3
• Polarizability: 22.001122 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.56
• LOG S: -2.62
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4