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

• ChemBase编号: 436883
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(Cc2ccncc2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)Cc2ccncc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H26N6/c1-4-18-13-19(26-20(22-18)15(2)16(3)23-26)25-11-9-24(10-12-25)14-17-5-7-21-8-6-17/h5-8,13H,4,9-12,14H2,1-3H3
• InChIKey: AITGODQOQHLXEZ-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-ylmethyl)piperazine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-4-ylmethyl)piperazine
• 别名: 5-ethyl-2,3-dimethyl-7-[4-(pyridin-4-ylmethyl)piperazin-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): 0.8995382
• LogD (pH = 7.4): 2.4356499
• Log P: 2.6809254
• 摩尔折射率: 114.8124 cm^3
• 极化性: 39.346355 Å^3
• 极化表面积: 49.56 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: 2.32
• LOG S: -1.43
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4