1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 747352
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n12c(nc(cc1N1CCN(c3cc(nc(c3)C)C)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C19H24N6/c1-13-9-17(10-14(2)20-13)23-5-7-24(8-6-23)19-12-15(3)21-18-11-16(4)22-25(18)19/h9-12H,5-8H2,1-4H3
• InChIKey: FCQWGWPJGFLAOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 7-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0154271275
• LogD (pH = 7.4): 0.2842727
• Log P: 1.8963555
• 摩尔折射率: 110.2132 cm^3
• 极化性: 37.043964 Å^3
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.04
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 2