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

• ChemBase ID: 473753
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1c(N2CC(N(Cc3ccc(cc3)OCC)CC2)CCO)cc(nc1N)N
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)c1cc(N)nc(n1)N
• InChI: InChI=1S/C19H28N6O2/c1-2-27-16-5-3-14(4-6-16)12-24-8-9-25(13-15(24)7-10-26)18-11-17(20)22-19(21)23-18/h3-6,11,15,26H,2,7-10,12-13H2,1H3,(H4,20,21,22,23)
• InChIKey: ZDDJKASSFFUNHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.892453
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.6751951
• LogD (pH = 7.4): 1.1096888
• Log P: 1.5679827
• Molar Refractivity: 109.8271 cm^3
• Polarizability: 40.21481 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.12
• LOG S: -1.86
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7