7-[2-(4-methanesulfonylphenyl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase ID: 564297
• Molecular Formular: C16H18N4O4S
• Molecular Mass: 362.40352
• Monoisotopic Mass: 362.10487608
• SMILES: c1(n2c(nc1)CN(C(=O)Cc1ccc(S(=O)(=O)C)cc1)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H18N4O4S/c1-25(23,24)12-4-2-11(3-5-12)8-15(21)19-6-7-20-13(16(17)22)9-18-14(20)10-19/h2-5,9H,6-8,10H2,1H3,(H2,17,22)
• InChIKey: IUKHOWFKFGTTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-methanesulfonylphenyl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC Traditional name: 7-[2-(4-methanesulfonylphenyl)acetyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• Synonyms: 7-{[4-(methylsulfonyl)phenyl]acetyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.872585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.434863
• LogD (pH = 7.4): -1.4066991
• Log P: -1.4063257
• Molar Refractivity: 91.7628 cm^3
• Polarizability: 35.3361 Å^3
• Polar Surface Area: 115.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.19
• LOG S: -2.99
• Polar Surface Area: 115.36 Å^2
• Rotatable Bonds: 4