2-{2-[1-(9H-purin-6-yl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 650786
• Molecular Formular: C15H18N8O
• Molecular Mass: 326.35642
• Monoisotopic Mass: 326.16035724
• SMILES: c12c(N3CC(c4n(CC(=O)N)ccn4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H18N8O/c16-11(24)7-23-5-3-17-14(23)10-2-1-4-22(6-10)15-12-13(19-8-18-12)20-9-21-15/h3,5,8-10H,1-2,4,6-7H2,(H2,16,24)(H,18,19,20,21)
• InChIKey: WQNQGOCETBPJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(9H-purin-6-yl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(9H-purin-6-yl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(9H-purin-6-yl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.961955
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2927778
• LogD (pH = 7.4): -0.46732774
• Log P: -0.26912183
• Molar Refractivity: 88.1687 cm^3
• Polarizability: 33.081543 Å^3
• Polar Surface Area: 118.61 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: -0.28
• LOG S: -2.65
• Polar Surface Area: 118.61 Å^2
• Rotatable Bonds: 4