2-[4-(2-amino-9H-purin-6-yl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 527178
• Molecular Formular: C18H22FN7O
• Molecular Mass: 371.4119832
• Monoisotopic Mass: 371.18698658
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C18H22FN7O/c19-13-3-1-12(2-4-13)9-25-6-7-26(10-14(25)5-8-27)17-15-16(22-11-21-15)23-18(20)24-17/h1-4,11,14,27H,5-10H2,(H3,20,21,22,23,24)
• InChIKey: GINSEELOJZLVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-9H-purin-6-yl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-amino-9H-purin-6-yl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2-amino-9H-purin-6-yl)-1-(4-fluorobenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.706047
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.3689612
• LogD (pH = 7.4): 1.1573102
• Log P: 1.3997365
• Molar Refractivity: 102.6809 cm^3
• Polarizability: 38.058525 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.73
• LOG S: -2.38
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 5