2-(4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-1-yl)pyrazine

• ChemBase ID: 835737
• Molecular Formular: C15H17N7
• Molecular Mass: 295.34238
• Monoisotopic Mass: 295.15454358
• SMILES: c12c(cnn1cccn2)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: c1ncc(nc1)N1CCN(CC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C15H17N7/c1-2-18-15-13(10-19-22(15)5-1)12-20-6-8-21(9-7-20)14-11-16-3-4-17-14/h1-5,10-11H,6-9,12H2
• InChIKey: DZRMTXJHDXTNEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-1-yl)pyrazine
• IUPAC Traditional name: 2-(4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-1-yl)pyrazine
• Synonyms: 3-{[4-(2-pyrazinyl)-1-piperazinyl]methyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 0.43
• LOG S: -0.71
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -0.7236837
• LogD (pH = 7.4): 0.41432825
• Log P: 0.49172184
• Molar Refractivity: 94.8646 cm^3
• Polarizability: 31.335205 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0