{[5-(1-{imidazo[1,2-b]pyridazine-3-carbonyl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine

• ChemBase ID: 729352
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: c1(n2c(nc1)cccn2)C(=O)N1CC(c2n(c(nn2)CN(C)C)C)CCC1
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1cnc2n1nccc2)C
• InChI: InChI=1S/C18H24N8O/c1-23(2)12-16-21-22-17(24(16)3)13-6-5-9-25(11-13)18(27)14-10-19-15-7-4-8-20-26(14)15/h4,7-8,10,13H,5-6,9,11-12H2,1-3H3
• InChIKey: RRSAUYASJNQOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(1-{imidazo[1,2-b]pyridazine-3-carbonyl}piperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC Traditional name: {[5-(1-{imidazo[1,2-b]pyridazine-3-carbonyl}piperidin-3-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}dimethylamine
• Synonyms: ({5-[1-(imidazo[1,2-b]pyridazin-3-ylcarbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.4587615
• LogD (pH = 7.4): -0.4722297
• Log P: -0.42104188
• Molar Refractivity: 114.5432 cm^3
• Polarizability: 38.086246 Å^3
• Polar Surface Area: 84.45 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: -0.83
• LOG S: -2.49
• Polar Surface Area: 84.45 Å^2
• Rotatable Bonds: 4