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

• ChemBase ID: 616918
• Molecular Formular: C12H14F3N5
• Molecular Mass: 285.2682696
• Monoisotopic Mass: 285.12013013
• SMILES: n1[nH]c(c(c1C)CCNc1nc(C(F)(F)F)ncc1)C
• Canonical SMILES: Cc1[nH]nc(c1CCNc1ccnc(n1)C(F)(F)F)C
• InChI: InChI=1S/C12H14F3N5/c1-7-9(8(2)20-19-7)3-5-16-10-4-6-17-11(18-10)12(13,14)15/h4,6H,3,5H2,1-2H3,(H,19,20)(H,16,17,18)
• InChIKey: KWMRKPXSBAFLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.276577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.463229
• LogD (pH = 7.4): 2.4669058
• Log P: 2.4669528
• Molar Refractivity: 71.6604 cm^3
• Polarizability: 24.439272 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.2
• LOG S: -2.9
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5