5-oxo-N-[2-(pyrazin-2-yl)ethyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 577389
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nccnc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCc1cnccn1
• InChI: InChI=1S/C17H19N5O2/c23-16-9-13(11-22(16)12-15-3-1-2-5-19-15)17(24)21-6-4-14-10-18-7-8-20-14/h1-3,5,7-8,10,13H,4,6,9,11-12H2,(H,21,24)
• InChIKey: DKJBZEJZPQZQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-N-[2-(pyrazin-2-yl)ethyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 5-oxo-N-[2-(pyrazin-2-yl)ethyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: 5-oxo-N-[2-(2-pyrazinyl)ethyl]-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.887717
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.382353
• LogD (pH = 7.4): -1.36489
• Log P: -1.3646623
• Molar Refractivity: 86.3689 cm^3
• Polarizability: 33.67185 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.94
• LOG S: 0.07
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 6