2,5-dimethyl-3-{4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}pyrazine

• ChemBase ID: 607880
• Molecular Formular: C15H17F3N6
• Molecular Mass: 338.3308896
• Monoisotopic Mass: 338.14667923
• SMILES: n1c(C(F)(F)F)nccc1N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)c1ccnc(n1)C(F)(F)F)C
• InChI: InChI=1S/C15H17F3N6/c1-10-9-20-11(2)13(21-10)24-7-5-23(6-8-24)12-3-4-19-14(22-12)15(16,17)18/h3-4,9H,5-8H2,1-2H3
• InChIKey: MURDKARDXVNEBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-3-{4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}pyrazine
• IUPAC Traditional name: 2,5-dimethyl-3-{4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}pyrazine
• Synonyms: 4-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.831504
• LogD (pH = 7.4): 2.832106
• Log P: 2.8321137
• Molar Refractivity: 84.8303 cm^3
• Polarizability: 29.981476 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.27
• LOG S: -3.97
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3