2-(methylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 609751
• Molecular Formular: C11H12N6OS2
• Molecular Mass: 308.38258
• Monoisotopic Mass: 308.05140103
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C11H12N6OS2/c1-6-16-17-4-7(14-11(17)20-6)3-13-9(18)8-5-19-10(12-2)15-8/h4-5H,3H2,1-2H3,(H,12,15)(H,13,18)
• InChIKey: XNQFQCCWZAMRJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-(methylamino)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.483313
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.98598784
• LogD (pH = 7.4): 0.987673
• Log P: 0.9876945
• Molar Refractivity: 98.6188 cm^3
• Polarizability: 28.081425 Å^3
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.29
• LOG S: -2.51
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 4