N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-9H-purin-6-amine

• ChemBase ID: 457381
• Molecular Formular: C16H22N8
• Molecular Mass: 326.39948
• Monoisotopic Mass: 326.19674274
• SMILES: n12c(cc(n1)CNc1c3c([nH]cn3)ncn1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNc1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C16H22N8/c1-11(2)7-23-3-4-24-13(8-23)5-12(22-24)6-17-15-14-16(19-9-18-14)21-10-20-15/h5,9-11H,3-4,6-8H2,1-2H3,(H2,17,18,19,20,21)
• InChIKey: KZUJDYUQKZEQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-9H-purin-6-amine
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-9H-purin-6-amine
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-9H-purin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.873374
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7001604
• LogD (pH = 7.4): 0.19393213
• Log P: 0.84074825
• Molar Refractivity: 105.2819 cm^3
• Polarizability: 35.188313 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.97
• LOG S: -1.4
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 5