3-{[6-(4-methoxyphenyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}propanamide

• ChemBase ID: 748284
• Molecular Formular: C18H19N5O4
• Molecular Mass: 369.37456
• Monoisotopic Mass: 369.14370411
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)OC)cc(n1)C(=O)NCCC(=O)N
• Canonical SMILES: COc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)NCCC(=O)N
• InChI: InChI=1S/C18H19N5O4/c1-22-14(11-3-5-12(27-2)6-4-11)10-23-9-13(21-16(23)18(22)26)17(25)20-8-7-15(19)24/h3-6,9-10H,7-8H2,1-2H3,(H2,19,24)(H,20,25)
• InChIKey: RSPPWOSYHUSXNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6-(4-methoxyphenyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}propanamide
• IUPAC Traditional name: 3-{[6-(4-methoxyphenyl)-7-methyl-8-oxoimidazo[1,2-a]pyrazin-2-yl]formamido}propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-6-(4-methoxyphenyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92035
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5508176
• LogD (pH = 7.4): -0.55081767
• Log P: -0.55081755
• Molar Refractivity: 98.0227 cm^3
• Polarizability: 36.45242 Å^3
• Polar Surface Area: 119.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.59
• LOG S: -2.7
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 6