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

• ChemBase ID: 370378
• Molecular Formular: C20H25N5O3S
• Molecular Mass: 415.5092
• Monoisotopic Mass: 415.16781069
• SMILES: c1(nc2n(c1CNCCOc1cnccc1)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(c1CNCCOc1cccnc1)ccs2
• InChI: InChI=1S/C20H25N5O3S/c1-14-12-24(13-15(2)28-14)19(26)18-17(25-7-9-29-20(25)23-18)11-22-6-8-27-16-4-3-5-21-10-16/h3-5,7,9-10,14-15,22H,6,8,11-13H2,1-2H3/t14-,15+
• InChIKey: AOIVKLLEMLCHEA-GASCZTMLSA-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)[2-(pyridin-3-yloxy)ethyl]amine
• IUPAC Traditional name: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[2-(pyridin-3-yloxy)ethyl]amine
• Synonyms: N-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-(3-pyridinyloxy)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4769847
• LogD (pH = 7.4): 0.3141792
• Log P: 0.9964702
• Molar Refractivity: 121.4451 cm^3
• Polarizability: 42.30255 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.31
• LOG S: -3.72
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 7