4-methyl-2-{2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethyl}-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 499610
• Molecular Formular: C15H17F3N4O
• Molecular Mass: 326.3168896
• Monoisotopic Mass: 326.13544584
• SMILES: c1(n(ccn1)CCc1nc(C(F)(F)F)cc(n1)C)C1COCC1
• Canonical SMILES: Cc1nc(CCn2ccnc2C2CCOC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O/c1-10-8-12(15(16,17)18)21-13(20-10)2-5-22-6-4-19-14(22)11-3-7-23-9-11/h4,6,8,11H,2-3,5,7,9H2,1H3
• InChIKey: GZGTZWLXWBHXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{2-[2-(oxolan-3-yl)-1H-imidazol-1-yl]ethyl}-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-methyl-2-{2-[2-(oxolan-3-yl)imidazol-1-yl]ethyl}-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-methyl-2-{2-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]ethyl}-6-(trifluoromethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2573829
• LogD (pH = 7.4): 2.123493
• Log P: 2.2135077
• Molar Refractivity: 78.0261 cm^3
• Polarizability: 28.697277 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.12
• LOG S: -2.54
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5