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

• ChemBase ID: 789976
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: c12n(cc(n(c2=O)CC=C)c2sccc2)cc(n1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccs1)CC=C
• InChI: InChI=1S/C16H16N4O3S/c1-2-6-20-12(13-4-3-8-24-13)10-19-9-11(15(22)17-5-7-21)18-14(19)16(20)23/h2-4,8-10,21H,1,5-7H2,(H,17,22)
• InChIKey: XOKUUSRWBBFKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.902016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65282947
• LogD (pH = 7.4): 0.65282935
• Log P: 0.65282947
• Molar Refractivity: 91.2982 cm^3
• Polarizability: 33.607216 Å^3
• Polar Surface Area: 87.46 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: 0.69
• LOG S: -2.3
• Polar Surface Area: 88.63 Å^2
• Rotatable Bonds: 6