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

• ChemBase编号: 657080
• 分子式: C20H24ClN5O2S
• 平均质量: 433.95486
• 单一同位素质量: 433.13392371
• SMILES: c1(nc2n(c1CNCCc1ncsc1)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(c1CNCCc1ncsc1)cc(cc2)Cl
• InChI: InChI=1S/C20H24ClN5O2S/c1-13-8-25(9-14(2)28-13)20(27)19-17(7-22-6-5-16-11-29-12-23-16)26-10-15(21)3-4-18(26)24-19/h3-4,10-14,22H,5-9H2,1-2H3/t13-,14+
• InChIKey: PTPCUKDICVDLQX-OKILXGFUSA-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-(1,3-thiazol-4-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-(1,3-thiazol-4-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-(1,3-thiazol-4-yl)ethanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.78
• 极化表面积: 71.76 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8686114
• LogD (pH = 7.4): 0.8387569
• Log P: 1.8421869
• 摩尔折射率: 114.2768 cm^3
• 极化性: 43.418797 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6