N-(2-oxo-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)acetamide

• ChemBase编号: 495049
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CNC(=O)C
• Canonical SMILES: CC(=O)NCC(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C16H18N4O2/c1-11(21)17-9-15(22)20-8-7-13-14(10-20)19-16(18-13)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,17,21)(H,18,19)
• InChIKey: WLEICSLWDWDZFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)acetamide
• IUPAC传统名: N-(2-oxo-2-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)acetamide
• 别名: N-[2-oxo-2-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.715106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48049808
• LogD (pH = 7.4): -0.24881156
• Log P: -0.24478604
• 摩尔折射率: 92.5071 cm^3
• 极化性: 31.982815 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.88
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3