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

• ChemBase ID: 862469
• Molecular Formular: C22H25N5O2S
• Molecular Mass: 423.5312
• Monoisotopic Mass: 423.17289607
• SMILES: c1(nc2n(c1CNCc1c3c([nH]cc3)ccc1)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(c1CNCc1cccc3c1cc[nH]3)ccs2
• InChI: InChI=1S/C22H25N5O2S/c1-14-12-26(13-15(2)29-14)21(28)20-19(27-8-9-30-22(27)25-20)11-23-10-16-4-3-5-18-17(16)6-7-24-18/h3-9,14-15,23-24H,10-13H2,1-2H3/t14-,15+
• InChIKey: FAYHDBQBCQMFGF-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)(1H-indol-4-ylmethyl)amine
• IUPAC Traditional name: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)(1H-indol-4-ylmethyl)amine
• Synonyms: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-(1H-indol-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.341255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14229836
• LogD (pH = 7.4): 1.5909815
• Log P: 2.3933282
• Molar Refractivity: 128.7489 cm^3
• Polarizability: 45.8225 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.49
• LOG S: -4.88
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 5