({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[(3-ethyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 634455
• 分子式: C21H26ClN5O3
• 平均质量: 431.91584
• 单一同位素质量: 431.1724174
• SMILES: c1(nc2n(c1CNCc1onc(c1)CC)cc(cc2)Cl)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CCc1noc(c1)CNCc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H26ClN5O3/c1-4-16-7-17(30-25-16)8-23-9-18-20(24-19-6-5-15(22)12-27(18)19)21(28)26-10-13(2)29-14(3)11-26/h5-7,12-14,23H,4,8-11H2,1-3H3/t13-,14+
• InChIKey: HDWDUIAPNPGMCY-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[(3-ethyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[(3-ethyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)-N-[(3-ethyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9117436
• LogD (pH = 7.4): 1.926037
• Log P: 1.9813621
• 摩尔折射率: 115.4291 cm^3
• 极化性: 43.468292 Å^3
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.89
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 5