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

• ChemBase ID: 402921
• Molecular Formular: C20H19ClN4O2
• Molecular Mass: 382.84346
• Monoisotopic Mass: 382.11965355
• SMILES: c12n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)cc(n1)C(=O)NC1CCC1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC1CCC1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H19ClN4O2/c1-2-9-25-17(13-5-3-6-14(21)10-13)12-24-11-16(23-18(24)20(25)27)19(26)22-15-7-4-8-15/h2-3,5-6,10-12,15H,1,4,7-9H2,(H,22,26)
• InChIKey: OXJGQICVNFAFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.048263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.944228
• LogD (pH = 7.4): 2.944228
• Log P: 2.944228
• Molar Refractivity: 104.733 cm^3
• Polarizability: 39.088627 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.58
• Polar Surface Area: 68.4 Å^2
• Rotatable Bonds: 5