1-(2,6-dimethylpyridin-4-yl)-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine

• ChemBase ID: 344810
• Molecular Formular: C23H30N6OS
• Molecular Mass: 438.5889
• Monoisotopic Mass: 438.22018061
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(c2cc(nc(c2)C)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCN(CC1)c1cc(C)nc(c1)C)ccs2)N1CCCCC1
• InChI: InChI=1S/C23H30N6OS/c1-17-14-19(15-18(2)24-17)27-10-8-26(9-11-27)16-20-21(25-23-29(20)12-13-31-23)22(30)28-6-4-3-5-7-28/h12-15H,3-11,16H2,1-2H3
• InChIKey: FPDPMVKGFYGHMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylpyridin-4-yl)-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• IUPAC Traditional name: 1-(2,6-dimethylpyridin-4-yl)-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• Synonyms: 5-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]methyl}-6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.79307866
• LogD (pH = 7.4): 0.32756302
• Log P: 1.9721652
• Molar Refractivity: 136.1491 cm^3
• Polarizability: 46.66896 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.18
• LOG S: -4.6
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 4