2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 817709
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2cnc(nc2)N)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cnc(nc1)N
• InChI: InChI=1S/C20H29N5O2/c1-2-27-19-6-4-3-5-17(19)14-25-9-8-24(15-18(25)7-10-26)13-16-11-22-20(21)23-12-16/h3-6,11-12,18,26H,2,7-10,13-15H2,1H3,(H2,21,22,23)
• InChIKey: GNWUSKXMMJSBNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2-aminopyrimidin-5-yl)methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(2-amino-5-pyrimidinyl)methyl]-1-(2-ethoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.835598
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0714417
• LogD (pH = 7.4): 0.61219484
• Log P: 1.0413464
• Molar Refractivity: 108.6138 cm^3
• Polarizability: 41.301548 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.76
• LOG S: -0.19
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6