2,5-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 321215
• Molecular Formular: C15H15F3N6
• Molecular Mass: 336.3150096
• Monoisotopic Mass: 336.13102917
• SMILES: n12c(nc(cc1NCc1nc(C(F)(F)F)cc(n1)C)C)cc(n2)C
• Canonical SMILES: Cc1nc(CNc2cc(C)nc3n2nc(c3)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N6/c1-8-4-11(15(16,17)18)22-12(20-8)7-19-13-5-9(2)21-14-6-10(3)23-24(13)14/h4-6,19H,7H2,1-3H3
• InChIKey: JEBFFWKIKGKRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 2,5-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 2,5-dimethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4093056
• LogD (pH = 7.4): 2.4096878
• Log P: 2.4096925
• Molar Refractivity: 93.3845 cm^3
• Polarizability: 29.644703 Å^3
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -3.75
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 4