7-(2H-1,3-benzodioxole-5-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase ID: 564186
• Molecular Formular: C15H14N4O4
• Molecular Mass: 314.29606
• Monoisotopic Mass: 314.10150495
• SMILES: c1(n2c(nc1)CN(C(=O)c1cc3c(OCO3)cc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C15H14N4O4/c16-14(20)10-6-17-13-7-18(3-4-19(10)13)15(21)9-1-2-11-12(5-9)23-8-22-11/h1-2,5-6H,3-4,7-8H2,(H2,16,20)
• InChIKey: XZCGPYHPTVOUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2H-1,3-benzodioxole-5-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC Traditional name: 7-(2H-1,3-benzodioxole-5-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• Synonyms: 7-(1,3-benzodioxol-5-ylcarbonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8725605
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6320872
• LogD (pH = 7.4): -0.60393935
• Log P: -0.6035662
• Molar Refractivity: 79.4747 cm^3
• Polarizability: 29.793491 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -2.85
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 2