6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purine

• ChemBase ID: 753665
• Molecular Formular: C19H20N8
• Molecular Mass: 360.4157
• Monoisotopic Mass: 360.18109268
• SMILES: c12c(N3CC(c4n(ccn4)Cc4ccncc4)CCC3)ncnc1[nH]cn2
• Canonical SMILES: C1CC(CN(C1)c1ncnc2c1nc[nH]2)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H20N8/c1-2-15(18-21-7-9-27(18)10-14-3-5-20-6-4-14)11-26(8-1)19-16-17(23-12-22-16)24-13-25-19/h3-7,9,12-13,15H,1-2,8,10-11H2,(H,22,23,24,25)
• InChIKey: FPPBMDVEIHYKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-9H-purine
• IUPAC Traditional name: 6-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-9H-purine
• Synonyms: 6-{3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.974885
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2639975
• LogD (pH = 7.4): 1.3479933
• Log P: 1.5666382
• Molar Refractivity: 102.7176 cm^3
• Polarizability: 38.604565 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.32
• LOG S: -1.66
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4