2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 627317
• Molecular Formular: C19H23FN6O2
• Molecular Mass: 386.4233232
• Monoisotopic Mass: 386.18665223
• SMILES: c12c(N3CC(N(Cc4c(cc(cc4)OC)F)CC3)CCO)ncnc1[nH]cn2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H23FN6O2/c1-28-15-3-2-13(16(20)8-15)9-25-5-6-26(10-14(25)4-7-27)19-17-18(22-11-21-17)23-12-24-19/h2-3,8,11-12,14,27H,4-7,9-10H2,1H3,(H,21,22,23,24)
• InChIKey: SYWDASGSWFEPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(9H-purin-6-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(2-fluoro-4-methoxybenzyl)-4-(9H-purin-6-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.94655
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.06345508
• LogD (pH = 7.4): 1.2053775
• Log P: 1.3922052
• Molar Refractivity: 104.4977 cm^3
• Polarizability: 39.44929 Å^3
• Polar Surface Area: 90.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.84
• LOG S: -2.58
• Polar Surface Area: 90.4 Å^2
• Rotatable Bonds: 6