1-(5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane

• ChemBase ID: 322617
• Molecular Formular: C22H29N7OS
• Molecular Mass: 439.57696
• Monoisotopic Mass: 439.21542958
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(c2ncccn2)CC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)c1ncccn1)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C22H29N7OS/c30-20(27-9-4-2-1-3-5-10-27)19-18(29-15-16-31-22(29)25-19)17-26-11-13-28(14-12-26)21-23-7-6-8-24-21/h6-8,15-16H,1-5,9-14,17H2
• InChIKey: XAABGOWIFDPJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• IUPAC Traditional name: 1-(5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• Synonyms: 6-(1-azocanylcarbonyl)-5-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9747927
• LogD (pH = 7.4): 2.5556598
• Log P: 2.5715103
• Molar Refractivity: 134.9353 cm^3
• Polarizability: 45.951298 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.54
• LOG S: -3.32
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 4