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

• ChemBase编号: 839652
• 分子式: C18H18N6O2S
• 平均质量: 382.43952
• 单一同位素质量: 382.12119485
• SMILES: c1(c(c2nc3c([nH]2)cccn3)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)cccn3)ccs2
• InChI: InChI=1S/C18H18N6O2S/c1-10-8-23(9-11(2)26-10)17(25)13-14(24-6-7-27-18(24)21-13)16-20-12-4-3-5-19-15(12)22-16/h3-7,10-11H,8-9H2,1-2H3,(H,19,20,22)/t10-,11+
• InChIKey: HAINLAWCMSJCOD-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.93633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4298285
• LogD (pH = 7.4): 1.4191968
• Log P: 1.4301047
• 摩尔折射率: 123.2298 cm^3
• 极化性: 38.903057 Å^3
• 极化表面积: 88.41 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.48
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 2