2-{1-[(6-methylpyridin-2-yl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 665508
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c12c(N3CC(N(Cc4nc(ccc4)C)CC3)CCO)ncnc1[nH]cn2
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H23N7O/c1-13-3-2-4-14(23-13)9-24-6-7-25(10-15(24)5-8-26)18-16-17(20-11-19-16)21-12-22-18/h2-4,11-12,15,26H,5-10H2,1H3,(H,19,20,21,22)
• InChIKey: XALZOLXRXKXASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(9H-purin-6-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.925881
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.82978183
• LogD (pH = 7.4): 0.24822257
• Log P: 0.4023442
• Molar Refractivity: 99.7305 cm^3
• Polarizability: 38.108288 Å^3
• Polar Surface Area: 94.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.79
• LOG S: -0.14
• Polar Surface Area: 94.06 Å^2
• Rotatable Bonds: 5