N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 355434
• Molecular Formular: C18H20N6O2S
• Molecular Mass: 384.4554
• Monoisotopic Mass: 384.13684491
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H20N6O2S/c1-13(25)22-5-7-23(8-6-22)16-14(3-2-4-19-16)11-20-17(26)15-12-24-9-10-27-18(24)21-15/h2-4,9-10,12H,5-8,11H2,1H3,(H,20,26)
• InChIKey: QDRRMWOACADSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14303195
• LogD (pH = 7.4): 0.51371896
• Log P: 0.53673345
• Molar Refractivity: 114.6346 cm^3
• Polarizability: 38.09598 Å^3
• Polar Surface Area: 82.84 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: 1.21
• LOG S: -3.04
• Polar Surface Area: 82.84 Å^2
• Rotatable Bonds: 4