2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 758021
• Molecular Formular: C17H23F3N6
• Molecular Mass: 368.3999296
• Monoisotopic Mass: 368.19362943
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(Cc2c(nc[nH]2)C)CC1
• Canonical SMILES: CC(c1nc(nc(c1)C(F)(F)F)N1CCN(CC1)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C17H23F3N6/c1-11(2)13-8-15(17(18,19)20)24-16(23-13)26-6-4-25(5-7-26)9-14-12(3)21-10-22-14/h8,10-11H,4-7,9H2,1-3H3,(H,21,22)
• InChIKey: LOEDKERTDPIIIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-isopropyl-2-{4-[(5-methyl-3H-imidazol-4-yl)methyl]piperazin-1-yl}-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-isopropyl-2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]-1-piperazinyl}-6-(trifluoromethyl)pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -3.35

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.055643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6582994
• LogD (pH = 7.4): 2.8773975
• Log P: 2.9796505
• Molar Refractivity: 94.578 cm^3
• Polarizability: 34.40463 Å^3
• Polar Surface Area: 60.94 Å^2