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

• ChemBase ID: 846698
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(N2CC(N(Cc3c(OCC)cccc3)CC2)CCO)ccnc1N
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)c1ccnc(n1)N
• InChI: InChI=1S/C19H27N5O2/c1-2-26-17-6-4-3-5-15(17)13-23-10-11-24(14-16(23)8-12-25)18-7-9-21-19(20)22-18/h3-7,9,16,25H,2,8,10-14H2,1H3,(H2,20,21,22)
• InChIKey: UYSIBZLXMQFMER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.870842
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9488808
• LogD (pH = 7.4): 1.3686501
• Log P: 1.8024511
• Molar Refractivity: 104.8132 cm^3
• Polarizability: 39.073822 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: 1.54
• LOG S: -2.11
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7