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

• ChemBase ID: 431220
• Molecular Formular: C19H20N8
• Molecular Mass: 360.4157
• Monoisotopic Mass: 360.18109268
• SMILES: c12c(N3CCC(c4n(ccn4)Cc4ccncc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: n1ccc(cc1)Cn1ccnc1C1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H20N8/c1-5-20-6-2-14(1)11-27-10-7-21-18(27)15-3-8-26(9-4-15)19-16-17(23-12-22-16)24-13-25-19/h1-2,5-7,10,12-13,15H,3-4,8-9,11H2,(H,22,23,24,25)
• InChIKey: ZWYIUBXMHSPBSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.00466
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.078415304
• LogD (pH = 7.4): 1.1511687
• Log P: 1.4107307
• Molar Refractivity: 102.8716 cm^3
• Polarizability: 38.604958 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: 1.29
• LOG S: -1.63
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 4