(2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol

• ChemBase ID: 5632
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: OC[C@H](C(C)C)Nc1ccc2n(n1)c(cn2)c1cc(ccc1)N
• Canonical SMILES: OC[C@H](C(C)C)Nc1ccc2n(n1)c(cn2)c1cccc(c1)N
• InChI: InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1
• InChIKey: PUMVONFFLKPPIM-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol
• IUPAC Traditional name: (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol
• Synonyms: (2S)-2-{[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino}-3-methylbutan-1-ol

Database IDs

• PubChem SID: 160969059; 99444475
• PubChem CID: 46937115

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096476
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3991071
• LogD (pH = 7.4): 2.0434735
• Log P: 2.072477
• Molar Refractivity: 103.7017 cm^3
• Polarizability: 35.43829 Å^3
• Polar Surface Area: 88.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.21
• LOG S: -3.54
• Solubility (Water): 8.90e-02 g/l

DETAILS

DrugBank - DB08004

Drug information: experimental