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

• ChemBase ID: 839028
• Molecular Formular: C19H19ClN4O4
• Molecular Mass: 402.83156
• Monoisotopic Mass: 402.10948279
• SMILES: c12n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)cc(n1)C(=O)NC[C@H](O)CO
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NC[C@@H](CO)O)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN4O4/c1-2-7-24-16(13-5-3-4-6-14(13)20)10-23-9-15(22-17(23)19(24)28)18(27)21-8-12(26)11-25/h2-6,9-10,12,25-26H,1,7-8,11H2,(H,21,27)/t12-/m0/s1
• InChIKey: IVPYAYKQBOMZAP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.644713
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7136578
• LogD (pH = 7.4): 0.7136576
• Log P: 0.7136578
• Molar Refractivity: 105.1756 cm^3
• Polarizability: 39.294888 Å^3
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.77
• LOG S: -2.79
• Polar Surface Area: 108.86 Å^2
• Rotatable Bonds: 7