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

• ChemBase ID: 374957
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n1c(N2CC(N(Cc3c(OCC)cccc3)CC2)CCO)cc(nc1N)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H29N5O2/c1-3-27-18-7-5-4-6-16(18)13-24-9-10-25(14-17(24)8-11-26)19-12-15(2)22-20(21)23-19/h4-7,12,17,26H,3,8-11,13-14H2,1-2H3,(H2,21,22,23)
• InChIKey: MITFGEJBNRYJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.888297
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.6064136
• LogD (pH = 7.4): 1.0258477
• Log P: 1.9338213
• Molar Refractivity: 109.4047 cm^3
• Polarizability: 40.836617 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: 2.0
• LOG S: -2.61
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7