6-[(diethylamino)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 685399
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1nc(on1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1noc(n1)C)CC
• InChI: InChI=1S/C16H21N7O2/c1-4-22(5-2)9-12-6-17-15-13(7-19-23(15)10-12)16(24)18-8-14-20-11(3)25-21-14/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,24)
• InChIKey: NAJNAVHWCUBGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.387863
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2364633
• LogD (pH = 7.4): -0.45052275
• Log P: 0.61420864
• 摩尔折射率: 104.9687 cm^3
• 极化性: 34.33762 Å^3
• 极化表面积: 101.45 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: 0.61
• LOG S: -2.23
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 7