2-(4-ethylpiperazin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide

• ChemBase ID: 643471
• Molecular Formular: C17H28N6O2
• Molecular Mass: 348.44322
• Monoisotopic Mass: 348.22737417
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H28N6O2/c1-2-21-3-5-22(6-4-21)13-17(24)18-12-15-11-16(20-14-19-15)23-7-9-25-10-8-23/h11,14H,2-10,12-13H2,1H3,(H,18,24)
• InChIKey: QWSITVGPYHLHKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• Synonyms: 2-(4-ethyl-1-piperazinyl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645038
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.717888
• LogD (pH = 7.4): -0.9475572
• Log P: -0.34475064
• Molar Refractivity: 98.1616 cm^3
• Polarizability: 37.126358 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.44
• LOG S: -1.82
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 6