2-[4-(2-aminopyrimidin-4-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 865160
• Molecular Formular: C17H22FN5O
• Molecular Mass: 331.3878832
• Monoisotopic Mass: 331.18083857
• SMILES: n1c(N2CC(N(Cc3c(F)cccc3)CC2)CCO)ccnc1N
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1ccnc(n1)N
• InChI: InChI=1S/C17H22FN5O/c18-15-4-2-1-3-13(15)11-22-8-9-23(12-14(22)6-10-24)16-5-7-20-17(19)21-16/h1-5,7,14,24H,6,8-12H2,(H2,19,20,21)
• InChIKey: GQBZOCDCMCYQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.870842
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.96520644
• LogD (pH = 7.4): 1.378167
• Log P: 1.7460164
• Molar Refractivity: 93.8178 cm^3
• Polarizability: 34.389317 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -1.58
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5