4-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]-1H-indole

• ChemBase ID: 388943
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: n1n2c(ncc2)ccc1N1CCN(Cc2c3c([nH]cc3)ccc2)CC1
• Canonical SMILES: c1cc(CN2CCN(CC2)c2ccc3n(n2)ccn3)c2c(c1)[nH]cc2
• InChI: InChI=1S/C19H20N6/c1-2-15(16-6-7-20-17(16)3-1)14-23-10-12-24(13-11-23)19-5-4-18-21-8-9-25(18)22-19/h1-9,20H,10-14H2
• InChIKey: XVZMPPMBFVOPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]-1H-indole
• IUPAC Traditional name: 4-[(4-{imidazo[1,2-b]pyridazin-6-yl}piperazin-1-yl)methyl]-1H-indole
• Synonyms: 6-[4-(1H-indol-4-ylmethyl)piperazin-1-yl]imidazo[1,2-b]pyridazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.340809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47826922
• LogD (pH = 7.4): 2.2747579
• Log P: 3.0258286
• Molar Refractivity: 110.2649 cm^3
• Polarizability: 38.345905 Å^3
• Polar Surface Area: 52.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.85
• Polar Surface Area: 52.46 Å^2
• Rotatable Bonds: 3