2-[(6-{4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 423095
• Molecular Formular: C18H23ClFN5O
• Molecular Mass: 379.8595232
• Monoisotopic Mass: 379.15751628
• SMILES: c1(c(c(ccc1Cl)C)F)CN1CCN(c2cc(ncn2)NCCO)CC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCN(CC1)Cc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C18H23ClFN5O/c1-13-2-3-15(19)14(18(13)20)11-24-5-7-25(8-6-24)17-10-16(21-4-9-26)22-12-23-17/h2-3,10,12,26H,4-9,11H2,1H3,(H,21,22,23)
• InChIKey: DRIZQSFTOYJPCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-{4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(6-{4-[(6-chloro-2-fluoro-3-methylphenyl)methyl]piperazin-1-yl}pyrimidin-4-yl)amino]ethanol
• Synonyms: 2-({6-[4-(6-chloro-2-fluoro-3-methylbenzyl)piperazin-1-yl]pyrimidin-4-yl}amino)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585679
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0577247
• LogD (pH = 7.4): 2.8400557
• Log P: 2.961131
• Molar Refractivity: 104.9891 cm^3
• Polarizability: 38.05716 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.0
• LOG S: -3.53
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 6