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

• ChemBase ID: 655582
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c1(c(c2nc3c([nH]2)cccc3)n2c(n1)scc2)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(c1c1nc3c([nH]1)cccc3)ccs2
• InChI: InChI=1S/C19H19N5O2S/c1-11-9-23(10-12(2)26-11)18(25)15-16(24-7-8-27-19(24)22-15)17-20-13-5-3-4-6-14(13)21-17/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)/t11-,12+
• InChIKey: CDVSWOWFXPUKKA-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}-1H-1,3-benzodiazole
• Synonyms: 2-(6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.517313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3007681
• LogD (pH = 7.4): 2.3221974
• Log P: 2.3227727
• Molar Refractivity: 123.8139 cm^3
• Polarizability: 40.42009 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -5.0
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 2