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

• ChemBase编号: 675913
• 分子式: C19H27ClN4O2S
• 平均质量: 410.96128
• 单一同位素质量: 410.1543248
• SMILES: c1(nc2n(c1CNCCCSC)cc(cc2)Cl)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CSCCCNCc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H27ClN4O2S/c1-13-10-23(11-14(2)26-13)19(25)18-16(9-21-7-4-8-27-3)24-12-15(20)5-6-17(24)22-18/h5-6,12-14,21H,4,7-11H2,1-3H3/t13-,14+
• InChIKey: RVNLQLVTSKHQCP-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)[3-(methylsulfanyl)propyl]amine
• IUPAC传统名: ({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)[3-(methylsulfanyl)propyl]amine
• 别名: N-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-3-(methylthio)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.758467
• LogD (pH = 7.4): 0.85555905
• Log P: 2.1486728
• 摩尔折射率: 112.1159 cm^3
• 极化性: 42.83099 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.92
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6