2-[4-(2,6-dimethoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 681843
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: c1(c2nc(nc(c2)OC)OC)cn(nc1)CC(=O)Nc1n(ncc1)CC
• Canonical SMILES: COc1nc(OC)nc(c1)c1cnn(c1)CC(=O)Nc1ccnn1CC
• InChI: InChI=1S/C16H19N7O3/c1-4-23-13(5-6-17-23)20-14(24)10-22-9-11(8-18-22)12-7-15(25-2)21-16(19-12)26-3/h5-9H,4,10H2,1-3H3,(H,20,24)
• InChIKey: YOEWCHFRBXFJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[4-(2,6-dimethoxypyrimidin-4-yl)pyrazol-1-yl]-N-(2-ethylpyrazol-3-yl)acetamide
• 别名: 2-[4-(2,6-dimethoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-ethyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.055644
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.25469
• LogD (pH = 7.4): 1.2548139
• Log P: 1.2548164
• 摩尔折射率: 116.843 cm^3
• 极化性: 36.28191 Å^3
• 极化表面积: 108.98 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: 7
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.5
• 极化表面积: 108.98 Å^2
• 可自由旋转的化学键: 7