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

• ChemBase ID: 859913
• Molecular Formular: C20H21ClN4O2
• Molecular Mass: 384.85934
• Monoisotopic Mass: 384.13530361
• SMILES: c12n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)cc(n1)C(=O)NCCCC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCCCC)c1ccccc1Cl
• InChI: InChI=1S/C20H21ClN4O2/c1-3-5-10-22-19(26)16-12-24-13-17(14-8-6-7-9-15(14)21)25(11-4-2)20(27)18(24)23-16/h4,6-9,12-13H,2-3,5,10-11H2,1H3,(H,22,26)
• InChIKey: XPZZJMODMKUGNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.942939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3579938
• LogD (pH = 7.4): 3.3579936
• Log P: 3.3579938
• Molar Refractivity: 106.7944 cm^3
• Polarizability: 39.818035 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -4.97
• Polar Surface Area: 68.4 Å^2
• Rotatable Bonds: 7