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

• ChemBase ID: 708547
• Molecular Formular: C20H17ClN6O2
• Molecular Mass: 408.84098
• Monoisotopic Mass: 408.11015149
• SMILES: c12n(cc(n(c2=O)CC=C)c2c(Cl)cccc2)cc(n1)C(=O)NCc1ncc[nH]1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCc1ncc[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C20H17ClN6O2/c1-2-9-27-16(13-5-3-4-6-14(13)21)12-26-11-15(25-18(26)20(27)29)19(28)24-10-17-22-7-8-23-17/h2-8,11-12H,1,9-10H2,(H,22,23)(H,24,28)
• InChIKey: STMHUBBQPNSKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.588903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0799799
• LogD (pH = 7.4): 1.6882423
• Log P: 1.7132643
• Molar Refractivity: 109.8152 cm^3
• Polarizability: 40.734177 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -3.4
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 6