N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase ID: 817539
• Molecular Formular: C16H20N8OS
• Molecular Mass: 372.448
• Monoisotopic Mass: 372.1480783
• SMILES: c12nc(cn1ncs2)C(NC(=O)CN1CCN(c2ncccn2)CC1)C
• Canonical SMILES: O=C(NC(c1cn2c(n1)scn2)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H20N8OS/c1-12(13-9-24-16(21-13)26-11-19-24)20-14(25)10-22-5-7-23(8-6-22)15-17-3-2-4-18-15/h2-4,9,11-12H,5-8,10H2,1H3,(H,20,25)
• InChIKey: NHOLONODNVEDTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.41295
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.36087748
• LogD (pH = 7.4): 0.7543212
• Log P: 0.7625623
• Molar Refractivity: 120.0859 cm^3
• Polarizability: 36.86264 Å^3
• Polar Surface Area: 91.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.71
• LOG S: -2.52
• Polar Surface Area: 91.55 Å^2
• Rotatable Bonds: 5