N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 602697
• Molecular Formular: C12H13F3N6
• Molecular Mass: 298.2670296
• Monoisotopic Mass: 298.11537911
• SMILES: n12nc(cc1CNCC2)CNc1nc(C(F)(F)F)ccn1
• Canonical SMILES: FC(c1ccnc(n1)NCc1nn2c(c1)CNCC2)(F)F
• InChI: InChI=1S/C12H13F3N6/c13-12(14,15)10-1-2-17-11(19-10)18-6-8-5-9-7-16-3-4-21(9)20-8/h1-2,5,16H,3-4,6-7H2,(H,17,18,19)
• InChIKey: OGNYTLUUIDZNDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647927
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0899774
• LogD (pH = 7.4): 0.5790165
• Log P: 1.0056285
• Molar Refractivity: 82.6141 cm^3
• Polarizability: 25.40488 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.34
• LOG S: -1.39
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4