2-(5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}thiophen-2-yl)pyridine

• ChemBase ID: 574296
• Molecular Formular: C16H16N4O2S2
• Molecular Mass: 360.45384
• Monoisotopic Mass: 360.07146777
• SMILES: S(=O)(=O)(c1sc(cc1)c1ncccc1)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=S(=O)(N1CCCn2c(C1)cnc2)c1ccc(s1)c1ccccn1
• InChI: InChI=1S/C16H16N4O2S2/c21-24(22,20-9-3-8-19-12-17-10-13(19)11-20)16-6-5-15(23-16)14-4-1-2-7-18-14/h1-2,4-7,10,12H,3,8-9,11H2
• InChIKey: QMOQWVBWAIEKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}thiophen-2-yl)pyridine
• IUPAC Traditional name: 2-(5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}thiophen-2-yl)pyridine
• Synonyms: 8-[(5-pyridin-2-yl-2-thienyl)sulfonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9483564
• LogD (pH = 7.4): 1.3913783
• Log P: 1.4232911
• Molar Refractivity: 91.9044 cm^3
• Polarizability: 37.40313 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -2.85
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2