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

• ChemBase编号: 454943
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(N2CCN(CC2)CC)CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)c1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C21H34N6/c1-5-18-15-20(27-21(22-18)16(3)17(4)23-27)26-9-7-19(8-10-26)25-13-11-24(6-2)12-14-25/h15,19H,5-14H2,1-4H3
• InChIKey: DJHJXTRDFXJUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)piperazine
• IUPAC传统名: 1-ethyl-4-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)piperazine
• 别名: 5-ethyl-7-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2,3-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): -0.55702287
• LogD (pH = 7.4): 1.1060007
• Log P: 2.5577388
• 摩尔折射率: 122.5564 cm^3
• 极化性: 42.50391 Å^3
• 极化表面积: 39.91 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: 0
• Log P: 2.47
• LOG S: -3.0
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 4