ethyl 2-[({2-[butyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)(methyl)amino]acetate

• ChemBase编号: 711917
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(n2c(n1)cccc2)CN(CC(=O)OCC)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN(CC(=O)OCC)C)cccc2)C
• InChI: InChI=1S/C19H28N4O3/c1-5-7-11-22(4)19(25)18-15(13-21(3)14-17(24)26-6-2)23-12-9-8-10-16(23)20-18/h8-10,12H,5-7,11,13-14H2,1-4H3
• InChIKey: DRXLGUPOMMXLOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[({2-[butyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)(methyl)amino]acetate
• IUPAC传统名: ethyl 2-[({2-[butyl(methyl)carbamoyl]imidazo[1,2-a]pyridin-3-yl}methyl)(methyl)amino]acetate
• 别名: ethyl N-[(2-{[butyl(methyl)amino]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4001936
• LogD (pH = 7.4): 1.6060059
• Log P: 1.6093744
• 摩尔折射率: 102.3323 cm^3
• 极化性: 38.683792 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -1.94
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6