2-amino-3-ethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 380857
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: n1(c(nc2c1ncc(C(=O)NCCN1C(=O)OCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C14H18N6O3/c1-2-20-11-10(18-13(20)15)7-9(8-17-11)12(21)16-3-4-19-5-6-23-14(19)22/h7-8H,2-6H2,1H3,(H2,15,18)(H,16,21)
• InChIKey: CWXAJVRNAGGFES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.356013
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42293772
• LogD (pH = 7.4): -0.3877461
• Log P: -0.3872769
• 摩尔折射率: 82.5032 cm^3
• 极化性: 31.137829 Å^3
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.09
• LOG S: -2.84
• 极化表面积: 115.37 Å^2
• 可自由旋转的化学键: 5