2-[4-(2-aminopyridine-4-carbonyl)piperazin-1-yl]-N-ethylacetamide

• ChemBase ID: 703608
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)c1cc(ncc1)N
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C14H21N5O2/c1-2-16-13(20)10-18-5-7-19(8-6-18)14(21)11-3-4-17-12(15)9-11/h3-4,9H,2,5-8,10H2,1H3,(H2,15,17)(H,16,20)
• InChIKey: WPUZDLAGMOQSAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminopyridine-4-carbonyl)piperazin-1-yl]-N-ethylacetamide
• IUPAC Traditional name: 2-[4-(2-aminopyridine-4-carbonyl)piperazin-1-yl]-N-ethylacetamide
• Synonyms: 2-[4-(2-aminoisonicotinoyl)-1-piperazinyl]-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.127782
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4769701
• LogD (pH = 7.4): -1.0891538
• Log P: -1.0822583
• Molar Refractivity: 81.389 cm^3
• Polarizability: 30.174818 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.46
• LOG S: -2.24
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 4