5-ethyl-N4-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase ID: 328548
• Molecular Formular: C13H17F3N6
• Molecular Mass: 314.3094896
• Monoisotopic Mass: 314.14667923
• SMILES: c1(nn(c(c1)C)CCNc1nc(ncc1CC)N)C(F)(F)F
• Canonical SMILES: CCc1cnc(nc1NCCn1nc(cc1C)C(F)(F)F)N
• InChI: InChI=1S/C13H17F3N6/c1-3-9-7-19-12(17)20-11(9)18-4-5-22-8(2)6-10(21-22)13(14,15)16/h6-7H,3-5H2,1-2H3,(H3,17,18,19,20)
• InChIKey: QHHKWHUPWXEUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N4-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-N4-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-N~4~-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.583994
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3557911
• LogD (pH = 7.4): 2.4315438
• Log P: 2.6176622
• Molar Refractivity: 91.262 cm^3
• Polarizability: 27.416567 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -3.48
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 6