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

• ChemBase ID: 853767
• Molecular Formular: C20H21ClN4O4
• Molecular Mass: 416.85814
• Monoisotopic Mass: 416.12513285
• SMILES: c12n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)cc(n1)C(=O)NCC(O)COC
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC(COC)O)c1ccccc1Cl
• InChI: InChI=1S/C20H21ClN4O4/c1-3-8-25-17(14-6-4-5-7-15(14)21)11-24-10-16(23-18(24)20(25)28)19(27)22-9-13(26)12-29-2/h3-7,10-11,13,26H,1,8-9,12H2,2H3,(H,22,27)
• InChIKey: GERHMJPKYJPIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.68675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3567843
• LogD (pH = 7.4): 1.3567841
• Log P: 1.3567843
• Molar Refractivity: 109.9268 cm^3
• Polarizability: 41.19375 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.66
• LOG S: -3.66
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 8