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

• ChemBase ID: 827140
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c12n(cc(n(c2=O)CC=C)c2sccc2)cc(n1)C(=O)N[C@H](COC)C
• Canonical SMILES: COC[C@@H](NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccs1)CC=C)C
• InChI: InChI=1S/C18H20N4O3S/c1-4-7-22-14(15-6-5-8-26-15)10-21-9-13(20-16(21)18(22)24)17(23)19-12(2)11-25-3/h4-6,8-10,12H,1,7,11H2,2-3H3,(H,19,23)/t12-/m0/s1
• InChIKey: AMYZPGHXWCPKDI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.02011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.712531
• LogD (pH = 7.4): 1.7125309
• Log P: 1.712531
• Molar Refractivity: 100.4682 cm^3
• Polarizability: 37.336655 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -3.22
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7