N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-sulfamoylbenzamide

• ChemBase ID: 849737
• Molecular Formular: C14H13N5O3S
• Molecular Mass: 331.34972
• Monoisotopic Mass: 331.0739103
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2n3c(nc2)cncc3)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1cnc2n1ccnc2
• InChI: InChI=1S/C14H13N5O3S/c15-23(21,22)12-3-1-10(2-4-12)14(20)18-8-11-7-17-13-9-16-5-6-19(11)13/h1-7,9H,8H2,(H,18,20)(H2,15,21,22)
• InChIKey: CKIVHHZUXDAJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-sulfamoylbenzamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.135153
• LogD (pH = 7.4): -1.1344097
• Log P: -1.1333016
• Molar Refractivity: 84.4026 cm^3
• Polarizability: 32.024017 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: -0.8
• LOG S: -2.24
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 4