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

• ChemBase编号: 486147
• 分子式: C23H28ClN5O2
• 平均质量: 441.95372
• 单一同位素质量: 441.19315284
• SMILES: c1(nc2n(c1CNCc1ncc(cc1)CC)cc(cc2)Cl)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CCc1ccc(nc1)CNCc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C23H28ClN5O2/c1-4-17-5-7-19(26-9-17)10-25-11-20-22(27-21-8-6-18(24)14-29(20)21)23(30)28-12-15(2)31-16(3)13-28/h5-9,14-16,25H,4,10-13H2,1-3H3/t15-,16+
• InChIKey: NUZOTPGWHBELNW-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)[(5-ethylpyridin-2-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)[(5-ethylpyridin-2-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-[(5-ethyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2687234
• LogD (pH = 7.4): 2.56543
• Log P: 2.6866992
• 摩尔折射率: 121.8543 cm^3
• 极化性: 46.534595 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: 1.99
• LOG S: -5.52
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5