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

• ChemBase ID: 853591
• Molecular Formular: C17H24N8O2S2
• Molecular Mass: 436.55486
• Monoisotopic Mass: 436.14636405
• SMILES: c1(nc2n(c1CNCCSc1n(nnn1)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(c1CNCCSc1nnnn1C)ccs2
• InChI: InChI=1S/C17H24N8O2S2/c1-11-9-24(10-12(2)27-11)15(26)14-13(25-5-7-29-16(25)19-14)8-18-4-6-28-17-20-21-22-23(17)3/h5,7,11-12,18H,4,6,8-10H2,1-3H3/t11-,12+
• InChIKey: CCKDZFMPKYVQJH-TXEJJXNPSA-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-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine
• IUPAC Traditional name: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl})amine
• Synonyms: N-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.571519
• LogD (pH = 7.4): 0.15701273
• Log P: 0.80406153
• Molar Refractivity: 137.0508 cm^3
• Polarizability: 42.507565 Å^3
• Polar Surface Area: 102.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 0.59
• LOG S: -4.14
• Polar Surface Area: 102.47 Å^2
• Rotatable Bonds: 7