N-[(2-ethyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-{imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 843506
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n12c(cnc1cccc2)CC(=O)NCc1nc([nH]c(=O)c1)CC
• Canonical SMILES: CCc1nc(CNC(=O)Cc2cnc3n2cccc3)cc(=O)[nH]1
• InChI: InChI=1S/C16H17N5O2/c1-2-13-19-11(7-16(23)20-13)9-18-15(22)8-12-10-17-14-5-3-4-6-21(12)14/h3-7,10H,2,8-9H2,1H3,(H,18,22)(H,19,20,23)
• InChIKey: DFCNLFUPOWHMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-{imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)methyl]-2-{imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: N-[(2-ethyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-2-imidazo[1,2-a]pyridin-3-ylacetamide

理论计算性质

JChem

• 极化性: 32.055714 Å^3
• 极化表面积: 87.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.250457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0779588
• LogD (pH = 7.4): -0.43626538
• Log P: -0.400776
• 摩尔折射率: 86.9185 cm^3

Provided by Chembridge

• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.25