{[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amine

• ChemBase编号: 718713
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(nc2n(c1CNCc1nc(sc1)C(C)C)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1csc(n1)C(C)C)cccc2)N1CCOCC1
• InChI: InChI=1S/C20H25N5O2S/c1-14(2)19-22-15(13-28-19)11-21-12-16-18(20(26)24-7-9-27-10-8-24)23-17-5-3-4-6-25(16)17/h3-6,13-14,21H,7-12H2,1-2H3
• InChIKey: CPGIXUSGCYCOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amine
• IUPAC传统名: [(2-isopropyl-1,3-thiazol-4-yl)methyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(2-isopropyl-1,3-thiazol-4-yl)-N-{[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 极化性: 41.501915 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
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36778665
• LogD (pH = 7.4): 1.4651284
• Log P: 1.5345663
• 摩尔折射率: 109.5771 cm^3

Provided by Chembridge

• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -3.75