2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-1-[3-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 480159
• Molecular Formular: C16H18F3N3O
• Molecular Mass: 325.3288296
• Monoisotopic Mass: 325.14019687
• SMILES: n1c(nc(c(c1)C)CC)NCC(c1cc(C(F)(F)F)ccc1)O
• Canonical SMILES: CCc1nc(NCC(c2cccc(c2)C(F)(F)F)O)ncc1C
• InChI: InChI=1S/C16H18F3N3O/c1-3-13-10(2)8-20-15(22-13)21-9-14(23)11-5-4-6-12(7-11)16(17,18)19/h4-8,14,23H,3,9H2,1-2H3,(H,20,21,22)
• InChIKey: BKAQFSDVVZXFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-1-[3-(trifluoromethyl)phenyl]ethanol
• Synonyms: 2-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-1-[3-(trifluoromethyl)phenyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5058472
• LogD (pH = 7.4): 3.5184503
• Log P: 3.5186136
• Molar Refractivity: 83.6705 cm^3
• Polarizability: 30.020082 Å^3
• Polar Surface Area: 58.04 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: 3.45
• LOG S: -4.68
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6