6-[(diethylamino)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 691901
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCN1CCOC1=O)CC
• InChI: InChI=1S/C17H24N6O3/c1-3-21(4-2)11-13-9-19-15-14(10-20-23(15)12-13)16(24)18-5-6-22-7-8-26-17(22)25/h9-10,12H,3-8,11H2,1-2H3,(H,18,24)
• InChIKey: WFWNVIRQKZGVHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.773885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.749134
• LogD (pH = 7.4): -0.98872966
• Log P: 0.07560671
• 摩尔折射率: 107.7335 cm^3
• 极化性: 36.40879 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.36
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 8