6-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)-9H-purine

• ChemBase ID: 752973
• Molecular Formular: C16H21N9
• Molecular Mass: 339.39824
• Monoisotopic Mass: 339.19199172
• SMILES: c12c(N3CCN(Cc4nn5c(c4)CNCC5)CC3)ncnc1[nH]cn2
• Canonical SMILES: N1CCn2c(C1)cc(n2)CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H21N9/c1-2-25-13(8-17-1)7-12(22-25)9-23-3-5-24(6-4-23)16-14-15(19-10-18-14)20-11-21-16/h7,10-11,17H,1-6,8-9H2,(H,18,19,20,21)
• InChIKey: NMPPJNJOTCDQPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)-9H-purine
• IUPAC Traditional name: 6-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)-9H-purine
• Synonyms: 6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1-piperazinyl]-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.867111
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.0119267
• LogD (pH = 7.4): -0.6803671
• Log P: -0.20629327
• Molar Refractivity: 106.5279 cm^3
• Polarizability: 35.992405 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.51
• LOG S: -1.54
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 3