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

• ChemBase编号: 675918
• 分子式: C23H27ClN4O3
• 平均质量: 442.93848
• 单一同位素质量: 442.17716842
• SMILES: c1(nc2n(c1CNCCc1ccc(cc1)O)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(c1CNCCc1ccc(cc1)O)cc(cc2)Cl
• InChI: InChI=1S/C23H27ClN4O3/c1-15-12-27(13-16(2)31-15)23(30)22-20(28-14-18(24)5-8-21(28)26-22)11-25-10-9-17-3-6-19(29)7-4-17/h3-8,14-16,25,29H,9-13H2,1-2H3/t15-,16+
• InChIKey: OBMQHCAYSFHCMB-IYBDPMFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.272434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11159769
• LogD (pH = 7.4): 1.4547174
• Log P: 2.629933
• 摩尔折射率: 121.6271 cm^3
• 极化性: 46.204903 Å^3
• 极化表面积: 79.1 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: 2
• Log P: 2.73
• LOG S: -5.27
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6