2-[4-(4-amino-5-methylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 320951
• Molecular Formular: C18H24FN5O
• Molecular Mass: 345.4144632
• Monoisotopic Mass: 345.19648863
• SMILES: n1c(N2CC(N(Cc3c(F)cccc3)CC2)CCO)ncc(c1N)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1ncc(c(n1)N)C
• InChI: InChI=1S/C18H24FN5O/c1-13-10-21-18(22-17(13)20)24-8-7-23(15(12-24)6-9-25)11-14-4-2-3-5-16(14)19/h2-5,10,15,25H,6-9,11-12H2,1H3,(H2,20,21,22)
• InChIKey: KJQZZHJUJHUIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-amino-5-methylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-amino-5-methylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(4-amino-5-methyl-2-pyrimidinyl)-1-(2-fluorobenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 98.859 cm^3
• Polarizability: 36.15013 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.921721
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.25344422
• LogD (pH = 7.4): 2.1202195
• Log P: 2.2594378

供应商提供(Chembridge)

• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -2.91