2-(4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 347751
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n12c(nc(cc1N1CCN(CC(=O)NC(C)C)CC1)C)cc(n2)C
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)c1cc(C)nc2n1nc(c2)C)C
• InChI: InChI=1S/C17H26N6O/c1-12(2)18-16(24)11-21-5-7-22(8-6-21)17-10-13(3)19-15-9-14(4)20-23(15)17/h9-10,12H,5-8,11H2,1-4H3,(H,18,24)
• InChIKey: CCLAFABQPCRDOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-N-isopropylacetamide
• 别名: 2-[4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.954564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19870676
• LogD (pH = 7.4): 0.5980654
• Log P: 0.62826717
• 摩尔折射率: 104.6595 cm^3
• 极化性: 35.63484 Å^3
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.15
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 4