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

• ChemBase ID: 844731
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: c1(c(c2nc3c([nH]2)ccc(c3)C)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)ccc(c3)C)ccs2
• InChI: InChI=1S/C20H21N5O2S/c1-11-4-5-14-15(8-11)22-18(21-14)17-16(23-20-25(17)6-7-28-20)19(26)24-9-12(2)27-13(3)10-24/h4-8,12-13H,9-10H2,1-3H3,(H,21,22)/t12-,13+
• InChIKey: AZXDXLBDSJUTHB-BETUJISGSA-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}-5-methyl-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}-5-methyl-1H-1,3-benzodiazole
• Synonyms: 2-(6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-5-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.78498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.77971
• LogD (pH = 7.4): 2.8352742
• Log P: 2.836194
• Molar Refractivity: 128.8551 cm^3
• Polarizability: 42.180923 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: 2.71
• LOG S: -5.5
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 2