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

• ChemBase编号: 679307
• 分子式: C18H25ClN4O2S
• 平均质量: 396.9347
• 单一同位素质量: 396.13867474
• SMILES: c1(nc2n(c1CNCCSC)cc(cc2)Cl)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CSCCNCc1c(nc2n1cc(Cl)cc2)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H25ClN4O2S/c1-12-9-22(10-13(2)25-12)18(24)17-15(8-20-6-7-26-3)23-11-14(19)4-5-16(23)21-17/h4-5,11-13,20H,6-10H2,1-3H3/t12-,13+
• InChIKey: HFXNWVAZVBTVBF-BETUJISGSA-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-(methylsulfanyl)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-(methylsulfanyl)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-(methylthio)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75348544
• LogD (pH = 7.4): 0.9599707
• Log P: 1.9328055
• 摩尔折射率: 107.4045 cm^3
• 极化性: 40.99586 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.52
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5