2-[4-(6-aminopyrimidin-4-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 539313
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: N1(c2cc(ncn2)N)CC(N(Cc2c(OCC)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)c1ncnc(c1)N
• InChI: InChI=1S/C19H27N5O2/c1-2-26-17-6-4-3-5-15(17)12-23-8-9-24(13-16(23)7-10-25)19-11-18(20)21-14-22-19/h3-6,11,14,16,25H,2,7-10,12-13H2,1H3,(H2,20,21,22)
• InChIKey: RWUVCXRZIGOCSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-aminopyrimidin-4-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(6-aminopyrimidin-4-yl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(6-amino-4-pyrimidinyl)-1-(2-ethoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921722
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0845739
• LogD (pH = 7.4): 1.3731958
• Log P: 1.7181226
• Molar Refractivity: 105.1807 cm^3
• Polarizability: 39.069763 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -2.09
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7