({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(3-methylphenyl)methyl]amine

• ChemBase ID: 435675
• Molecular Formular: C21H26N4O2S
• Molecular Mass: 398.52174
• Monoisotopic Mass: 398.17764709
• SMILES: c1(nc2n(c1CNCc1cc(ccc1)C)ccs2)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CNCc1cccc(c1)C)ccs2
• InChI: InChI=1S/C21H26N4O2S/c1-14-5-4-6-17(9-14)10-22-11-18-19(23-21-25(18)7-8-28-21)20(26)24-12-15(2)27-16(3)13-24/h4-9,15-16,22H,10-13H2,1-3H3/t15-,16+
• InChIKey: SJMDKOYLOZONCI-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(3-methylphenyl)methyl]amine
• IUPAC Traditional name: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(3-methylphenyl)methyl]amine
• Synonyms: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-methylbenzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44397572
• LogD (pH = 7.4): 2.1712708
• Log P: 2.8079875
• Molar Refractivity: 122.7036 cm^3
• Polarizability: 42.397533 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -4.86
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5