2-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase ID: 408179
• Molecular Formular: C16H17N3OS
• Molecular Mass: 299.39068
• Monoisotopic Mass: 299.10923318
• SMILES: c12n(c(c(n1)C)CN1Cc3c(C(C1)O)cccc3)ccs2
• Canonical SMILES: Cc1nc2n(c1CN1CC(O)c3c(C1)cccc3)ccs2
• InChI: InChI=1S/C16H17N3OS/c1-11-14(19-6-7-21-16(19)17-11)9-18-8-12-4-2-3-5-13(12)15(20)10-18/h2-7,15,20H,8-10H2,1H3
• InChIKey: BWNPUEXDRWNBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23216988
• LogD (pH = 7.4): 1.516143
• Log P: 1.6313843
• Molar Refractivity: 95.6538 cm^3
• Polarizability: 32.099842 Å^3
• Polar Surface Area: 40.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -2.0
• Polar Surface Area: 40.77 Å^2
• Rotatable Bonds: 2