5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)furan-2-carboxamide

• ChemBase ID: 338583
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C16H16N4O3S/c1-10-19-20-9-11(18-15(20)24-10)8-17-14(21)13-5-4-12(23-13)6-7-16(2,3)22/h4-5,9,22H,8H2,1-3H3,(H,17,21)
• InChIKey: HAQIKUSTZPFNIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)furan-2-carboxamide
• Synonyms: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1681998
• LogD (pH = 7.4): 1.1698949
• Log P: 1.169917
• Molar Refractivity: 107.8885 cm^3
• Polarizability: 32.847977 Å^3
• Polar Surface Area: 92.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -2.23
• Polar Surface Area: 92.66 Å^2
• Rotatable Bonds: 5