{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 513528
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(nc2n(c1CNCCOc1nonc1C)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCOc1nonc1C)cccc2)N1CCCC1
• InChI: InChI=1S/C18H22N6O3/c1-13-17(22-27-21-13)26-11-7-19-12-14-16(18(25)23-8-4-5-9-23)20-15-6-2-3-10-24(14)15/h2-3,6,10,19H,4-5,7-9,11-12H2,1H3
• InChIKey: DTSBDEIFEPPECK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: {2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.13563
• LogD (pH = 7.4): -0.4028484
• Log P: 0.28626218
• 摩尔折射率: 100.9305 cm^3
• 极化性: 37.037415 Å^3
• 极化表面积: 97.79 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: 8
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.33
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 7