2-(4-aminophenyl)-3-methoxy-N-[(3-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-6-amine

• ChemBase ID: 127534
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: COc1cccc(CNc2ccc3n(n2)c(c(n3)c2ccc(N)cc2)OC)c1
• Canonical SMILES: COc1cccc(c1)CNc1ccc2n(n1)c(OC)c(n2)c1ccc(cc1)N
• InChI: InChI=1S/C21H21N5O2/c1-27-17-5-3-4-14(12-17)13-23-18-10-11-19-24-20(21(28-2)26(19)25-18)15-6-8-16(22)9-7-15/h3-12H,13,22H2,1-2H3,(H,23,25)
• InChIKey: HQRHGSRWOHGIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-3-methoxy-N-[(3-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-6-amine
• IUPAC Traditional name: 2-(4-aminophenyl)-3-methoxy-N-[(3-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-6-amine
• Synonyms: GBLD-345

Database IDs

• PubChem SID: 162221853
• PubChem CID: 4602899
• Wikipedia Title: GBLD-345

CALCULATED PROPERTIES

• Acid pKa: 17.997517
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4200635
• LogD (pH = 7.4): 3.4227455
• Log P: 3.4227796
• Molar Refractivity: 120.5378 cm^3
• Polarizability: 42.088863 Å^3
• Polar Surface Area: 86.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true