2-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide

• ChemBase ID: 541760
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(N2CCN(CC(=O)Nc3cnccc3)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)CC(=O)Nc1cccnc1
• InChI: InChI=1S/C17H22N6O/c1-2-14-10-16(20-13-19-14)23-8-6-22(7-9-23)12-17(24)21-15-4-3-5-18-11-15/h3-5,10-11,13H,2,6-9,12H2,1H3,(H,21,24)
• InChIKey: XBGSASPBIBRKDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-N-(pyridin-3-yl)acetamide
• Synonyms: 2-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-N-pyridin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.199196
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.35160378
• LogD (pH = 7.4): 1.109196
• Log P: 1.1258752
• Molar Refractivity: 94.9379 cm^3
• Polarizability: 35.02436 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -3.01
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5