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

• ChemBase编号: 715968
• 分子式: C23H28ClN5O2
• 平均质量: 441.95372
• 单一同位素质量: 441.19315284
• SMILES: c1(nc2n(c1CNCCc1ncccc1C)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(c1CNCCc1ncccc1C)cc(cc2)Cl
• InChI: InChI=1S/C23H28ClN5O2/c1-15-5-4-9-26-19(15)8-10-25-11-20-22(27-21-7-6-18(24)14-29(20)21)23(30)28-12-16(2)31-17(3)13-28/h4-7,9,14,16-17,25H,8,10-13H2,1-3H3/t16-,17+
• InChIKey: RZEMOHIFFBWVMI-CALCHBBNSA-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-(3-methylpyridin-2-yl)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-(3-methylpyridin-2-yl)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-methyl-2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36373454
• LogD (pH = 7.4): 1.3413216
• Log P: 2.4791431
• 摩尔折射率: 121.9527 cm^3
• 极化性: 46.462456 Å^3
• 极化表面积: 71.76 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: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.35
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6