6-(2-chlorophenyl)-8-oxo-N-(2-oxopyrrolidin-3-yl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 370024
• Molecular Formular: C20H18ClN5O3
• Molecular Mass: 411.84162
• Monoisotopic Mass: 411.10981714
• SMILES: c12n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)cc(n1)C(=O)NC1C(=O)NCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC1CCNC1=O)c1ccccc1Cl
• InChI: InChI=1S/C20H18ClN5O3/c1-2-9-26-16(12-5-3-4-6-13(12)21)11-25-10-15(23-17(25)20(26)29)19(28)24-14-7-8-22-18(14)27/h2-6,10-11,14H,1,7-9H2,(H,22,27)(H,24,28)
• InChIKey: RGBLYSWYCTYAHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenyl)-8-oxo-N-(2-oxopyrrolidin-3-yl)-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 6-(2-chlorophenyl)-8-oxo-N-(2-oxopyrrolidin-3-yl)-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• Synonyms: 7-allyl-6-(2-chlorophenyl)-8-oxo-N-(2-oxopyrrolidin-3-yl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.141864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0292026
• LogD (pH = 7.4): 1.029202
• Log P: 1.0292026
• Molar Refractivity: 108.366 cm^3
• Polarizability: 40.363808 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.22
• LOG S: -3.32
• Polar Surface Area: 97.5 Å^2
• Rotatable Bonds: 5