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

• ChemBase编号: 605538
• 分子式: C22H26ClN5O2
• 平均质量: 427.92714
• 单一同位素质量: 427.17750278
• SMILES: c1(nc2n(c1CNCCc1ncccc1)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(c1CNCCc1ccccn1)cc(cc2)Cl
• InChI: InChI=1S/C22H26ClN5O2/c1-15-12-27(13-16(2)30-15)22(29)21-19(28-14-17(23)6-7-20(28)26-21)11-24-10-8-18-5-3-4-9-25-18/h3-7,9,14-16,24H,8,10-13H2,1-2H3/t15-,16+
• InChIKey: OJXOGIGVVYSCFS-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-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-(pyridin-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-(2-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84943557
• LogD (pH = 7.4): 0.83642554
• Log P: 1.9657217
• 摩尔折射率: 116.9115 cm^3
• 极化性: 44.70071 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: 1.9
• LOG S: -5.01
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6