6-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purine

• ChemBase ID: 860318
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: c12c(N3CCC(c4n(ccn4)CCOC)CC3)ncnc1[nH]cn2
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H21N7O/c1-24-9-8-23-7-4-17-15(23)12-2-5-22(6-3-12)16-13-14(19-10-18-13)20-11-21-16/h4,7,10-12H,2-3,5-6,8-9H2,1H3,(H,18,19,20,21)
• InChIKey: CDSFWUPUTGQKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purine
• IUPAC Traditional name: 6-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-9H-purine
• Synonyms: 6-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.006307
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2105171
• LogD (pH = 7.4): 0.5976198
• Log P: 0.8569545
• Molar Refractivity: 91.4594 cm^3
• Polarizability: 34.302734 Å^3
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.45
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 5