1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-4-yl)piperazine

• ChemBase编号: 752908
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(c2ccncc2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)c2ccncc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H24N6/c1-4-16-13-18(25-19(21-16)14(2)15(3)22-25)24-11-9-23(10-12-24)17-5-7-20-8-6-17/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: JCINDECBOOZBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-4-yl)piperazine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-4-yl)piperazine
• 别名: 5-ethyl-2,3-dimethyl-7-(4-pyridin-4-ylpiperazin-1-yl)pyrazolo[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): 1.864327
• LogD (pH = 7.4): 2.0129418
• Log P: 2.8475723
• 摩尔折射率: 110.6983 cm^3
• 极化性: 37.115562 Å^3
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.1
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3