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

• ChemBase ID: 638689
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n1c(N2CC(N(Cc3ccc(cc3)OCC)CC2)CCO)ncc(c1N)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)c1ncc(c(n1)N)C
• InChI: InChI=1S/C20H29N5O2/c1-3-27-18-6-4-16(5-7-18)13-24-9-10-25(14-17(24)8-11-26)20-22-12-15(2)19(21)23-20/h4-7,12,17,26H,3,8-11,13-14H2,1-2H3,(H2,21,22,23)
• InChIKey: WMWRJFQXVSNINL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921721
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.022225041
• LogD (pH = 7.4): 2.0042145
• Log P: 2.3158724
• Molar Refractivity: 109.8544 cm^3
• Polarizability: 40.83763 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: 2.97
• LOG S: -3.44
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7