2-{3-methylimidazo[1,5-a]pyridin-1-yl}-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 865882
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: c1(c2nc3c(n2C(C)C)ccc(S(=O)(=O)NC(C)C)c3)nc(n2c1cccc2)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc2c(c1)nc(n2C(C)C)c1nc(n2c1cccc2)C)C
• InChI: InChI=1S/C21H25N5O2S/c1-13(2)24-29(27,28)16-9-10-18-17(12-16)23-21(26(18)14(3)4)20-19-8-6-7-11-25(19)15(5)22-20/h6-14,24H,1-5H3
• InChIKey: GCEKVTQAYWMQET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-methylimidazo[1,5-a]pyridin-1-yl}-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: N,1-diisopropyl-2-{3-methylimidazo[1,5-a]pyridin-1-yl}-1,3-benzodiazole-5-sulfonamide
• Synonyms: N,1-diisopropyl-2-(3-methylimidazo[1,5-a]pyridin-1-yl)-1H-benzimidazole-5-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.855526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.858166
• LogD (pH = 7.4): 2.773104
• Log P: 2.831498
• Molar Refractivity: 124.7036 cm^3
• Polarizability: 46.57315 Å^3
• Polar Surface Area: 81.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.53
• LOG S: -7.17
• Polar Surface Area: 81.29 Å^2
• Rotatable Bonds: 4