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编号: 844731
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 2-{6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}-5-methyl-1H-1,3-benzodiazole
• 别名: 2-(6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-5-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.78498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.77971
• LogD (pH = 7.4): 2.8352742
• Log P: 2.836194
• 摩尔折射率: 128.8551 cm^3
• 极化性: 42.180923 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.5
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2