2-{[6-(2-chlorophenyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}-N-propylacetamide

• ChemBase ID: 561315
• Molecular Formular: C21H22ClN5O3
• Molecular Mass: 427.88408
• Monoisotopic Mass: 427.14111727
• SMILES: c12n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)cc(n1)C(=O)NCC(=O)NCCC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC(=O)NCCC)c1ccccc1Cl
• InChI: InChI=1S/C21H22ClN5O3/c1-3-9-23-18(28)11-24-20(29)16-12-26-13-17(14-7-5-6-8-15(14)22)27(10-4-2)21(30)19(26)25-16/h4-8,12-13H,2-3,9-11H2,1H3,(H,23,28)(H,24,29)
• InChIKey: HZBCSGWFGRPHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(2-chlorophenyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}-N-propylacetamide
• IUPAC Traditional name: 2-{[6-(2-chlorophenyl)-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazin-2-yl]formamido}-N-propylacetamide
• Synonyms: 7-allyl-6-(2-chlorophenyl)-8-oxo-N-[2-oxo-2-(propylamino)ethyl]-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.812665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8081418
• LogD (pH = 7.4): 1.8081417
• Log P: 1.808142
• Molar Refractivity: 114.9969 cm^3
• Polarizability: 42.910076 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.13
• LOG S: -4.14
• Polar Surface Area: 97.5 Å^2
• Rotatable Bonds: 8