N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase ID: 571440
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNc1ncccc1C)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCNc1ncccc1C
• InChI: InChI=1S/C17H27N5O2/c1-12(2)22-10-9-21-17(24)14(22)11-15(23)18-7-8-20-16-13(3)5-4-6-19-16/h4-6,12,14H,7-11H2,1-3H3,(H,18,23)(H,19,20)(H,21,24)
• InChIKey: OJJHCYBIAHJPAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC Traditional name: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide
• Synonyms: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065307
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6620183
• LogD (pH = 7.4): -0.15137519
• Log P: 0.19513553
• Molar Refractivity: 94.7188 cm^3
• Polarizability: 35.819115 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.97
• LOG S: -3.31
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 7