N-[(4-sulfamoylphenyl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase ID: 667743
• Molecular Formular: C14H13N5O3S
• Molecular Mass: 331.34972
• Monoisotopic Mass: 331.0739103
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H13N5O3S/c15-23(21,22)11-4-2-10(3-5-11)8-17-13(20)12-9-19-7-1-6-16-14(19)18-12/h1-7,9H,8H2,(H,17,20)(H2,15,21,22)
• InChIKey: SHOGTYZPSGYPEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-sulfamoylphenyl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[(4-sulfamoylphenyl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]imidazo[1,2-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217227
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4020539
• LogD (pH = 7.4): -0.4026203
• Log P: -0.40203452
• Molar Refractivity: 85.1632 cm^3
• Polarizability: 32.040165 Å^3
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.34
• LOG S: -2.64
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 4