5-ethyl-2-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)pyrimidine

• ChemBase ID: 553879
• Molecular Formular: C16H19N7
• Molecular Mass: 309.36896
• Monoisotopic Mass: 309.17019364
• SMILES: n1n2c(ncc2)ccc1N1CCN(c2ncc(cn2)CC)CC1
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C16H19N7/c1-2-13-11-18-16(19-12-13)22-9-7-21(8-10-22)15-4-3-14-17-5-6-23(14)20-15/h3-6,11-12H,2,7-10H2,1H3
• InChIKey: DWCQMQZURASMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 5-ethyl-2-(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)pyrimidine
• Synonyms: 6-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]imidazo[1,2-b]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.766157
• LogD (pH = 7.4): 2.806438
• Log P: 2.8069794
• Molar Refractivity: 101.3168 cm^3
• Polarizability: 32.720627 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.36
• LOG S: -2.62
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 3