(2R,6S)-2,6-dimethyl-4-(5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)morpholine

• ChemBase编号: 826882
• 分子式: C21H27N7O2S
• 平均质量: 441.54978
• 单一同位素质量: 441.19469414
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(c2ncccn2)CC1)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(c1CN1CCN(CC1)c1ncccn1)ccs2
• InChI: InChI=1S/C21H27N7O2S/c1-15-12-27(13-16(2)30-15)19(29)18-17(28-10-11-31-21(28)24-18)14-25-6-8-26(9-7-25)20-22-4-3-5-23-20/h3-5,10-11,15-16H,6-9,12-14H2,1-2H3/t15-,16+
• InChIKey: SHCUIBFXJICMHK-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-(5-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)morpholine
• 别名: 6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-5-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.85025984
• LogD (pH = 7.4): 1.4308213
• Log P: 1.4466565
• 摩尔折射率: 131.5034 cm^3
• 极化性: 44.837845 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.43
• LOG S: -3.2
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4