5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase ID: 681459
• Molecular Formular: C12H11N5OS2
• Molecular Mass: 305.37864
• Monoisotopic Mass: 305.040502
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C12H11N5OS2/c13-11-14-7-1-2-16(6-9(7)20-11)10(18)8-5-17-3-4-19-12(17)15-8/h3-5H,1-2,6H2,(H2,13,14)
• InChIKey: DNWAICXQAFKPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC Traditional name: 5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• Synonyms: 5-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.5462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89213485
• LogD (pH = 7.4): 0.91750103
• Log P: 0.9178348
• Molar Refractivity: 88.5228 cm^3
• Polarizability: 28.260973 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.96
• LOG S: -2.25
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 1