1-{2-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]phenoxy}-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 463553
• Molecular Formular: C20H28N4O2S2
• Molecular Mass: 420.59192
• Monoisotopic Mass: 420.16536816
• SMILES: c12nc(cn1CCS2)CNCc1c(OCC(CN2CCSCC2)O)cccc1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCc1cn2c(n1)SCC2
• InChI: InChI=1S/C20H28N4O2S2/c25-18(14-23-5-8-27-9-6-23)15-26-19-4-2-1-3-16(19)11-21-12-17-13-24-7-10-28-20(24)22-17/h1-4,13,18,21,25H,5-12,14-15H2
• InChIKey: GLTVEFVAGWZFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]phenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-{2-[({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]phenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-(2-{[(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]methyl}phenoxy)-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078961
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1285982
• LogD (pH = 7.4): 1.1248186
• Log P: 1.9157995
• Molar Refractivity: 117.5192 cm^3
• Polarizability: 45.927002 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.06
• LOG S: -3.52
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 9