6-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-9H-purine

• ChemBase ID: 545638
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c12c(N3CC(c4n(ccn4)Cc4ccccc4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: c1ccc(cc1)Cn1ccnc1C1CCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H21N7/c1-2-5-15(6-3-1)11-27-10-8-21-19(27)16-7-4-9-26(12-16)20-17-18(23-13-22-17)24-14-25-20/h1-3,5-6,8,10,13-14,16H,4,7,9,11-12H2,(H,22,23,24,25)
• InChIKey: ONQAVUSZPZWYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-9H-purine
• IUPAC Traditional name: 6-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-9H-purine
• Synonyms: 6-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.969961
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7512072
• LogD (pH = 7.4): 2.5747137
• Log P: 2.7843106
• Molar Refractivity: 104.8745 cm^3
• Polarizability: 39.502476 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.22
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4