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

• ChemBase ID: 618741
• Molecular Formular: C18H24N8
• Molecular Mass: 352.43676
• Monoisotopic Mass: 352.21239281
• SMILES: c12n(nc(c1)CNc1c3c([nH]cn3)ncn1)CCN(C2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCn2c(C1)cc(n2)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H24N8/c1-2-4-14(5-3-1)25-6-7-26-15(10-25)8-13(24-26)9-19-17-16-18(21-11-20-16)23-12-22-17/h8,11-12,14H,1-7,9-10H2,(H2,19,20,21,22,23)
• InChIKey: PZSKEBAIILMTJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.869796
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8312044
• LogD (pH = 7.4): 1.0035694
• Log P: 1.49364
• Molar Refractivity: 112.5519 cm^3
• Polarizability: 38.142128 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.62
• LOG S: -2.15
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 4