1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(pyridin-4-ylmethyl)piperazine

• ChemBase编号: 819773
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n12c(nc(cc1N1CCN(Cc3ccncc3)CC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(cc(n2)C(C)C)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H26N6/c1-15(2)18-13-20(26-19(22-18)12-16(3)23-26)25-10-8-24(9-11-25)14-17-4-6-21-7-5-17/h4-7,12-13,15H,8-11,14H2,1-3H3
• InChIKey: FXOSHBODXZMNOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(pyridin-4-ylmethyl)piperazine
• IUPAC传统名: 1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-4-ylmethyl)piperazine
• 别名: 5-isopropyl-2-methyl-7-[4-(4-pyridinylmethyl)-1-piperazinyl]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): 0.93100935
• LogD (pH = 7.4): 2.4660819
• Log P: 2.7104902
• 摩尔折射率: 114.3457 cm^3
• 极化性: 39.42728 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: 2.21
• LOG S: -1.33
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4