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

• ChemBase编号: 660215
• 分子式: C22H26ClN5O3
• 平均质量: 443.92654
• 单一同位素质量: 443.1724174
• SMILES: c1(nc2n(c1CNCCOc1cnccc1)cc(cc2)Cl)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(c1CNCCOc1cccnc1)cc(cc2)Cl
• InChI: InChI=1S/C22H26ClN5O3/c1-15-12-27(13-16(2)31-15)22(29)21-19(28-14-17(23)5-6-20(28)26-21)11-25-8-9-30-18-4-3-7-24-10-18/h3-7,10,14-16,25H,8-9,11-13H2,1-2H3/t15-,16+
• InChIKey: MLEZSRQACGCHRW-IYBDPMFKSA-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)[2-(pyridin-3-yloxy)ethyl]amine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[2-(pyridin-3-yloxy)ethyl]amine
• 别名: N-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-2-(3-pyridinyloxy)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.021986
• LogD (pH = 7.4): 0.7713652
• Log P: 1.5668136
• 摩尔折射率: 118.6739 cm^3
• 极化性: 45.478054 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.38
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7