2,3,5-trimethyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 569007
• Molecular Formular: C16H16F3N5
• Molecular Mass: 335.3269496
• Monoisotopic Mass: 335.1357802
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(C(F)(F)F)c1ncccc1)C
• Canonical SMILES: Cc1cc(NC(C(F)(F)F)c2ccccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H16F3N5/c1-9-8-13(24-15(21-9)10(2)11(3)23-24)22-14(16(17,18)19)12-6-4-5-7-20-12/h4-8,14,22H,1-3H3
• InChIKey: HBVZHJDYQNUWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 2,3,5-trimethyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 2,3,5-trimethyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.829959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7451243
• LogD (pH = 7.4): 2.746511
• Log P: 2.7465286
• Molar Refractivity: 94.5738 cm^3
• Polarizability: 30.465378 Å^3
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -2.67
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 4