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

• ChemBase编号: 513485
• 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(CCc2ncccc2)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)CCc2ccccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H26N6/c1-15-14-19(26-20(22-15)16(2)17(3)23-26)25-12-10-24(11-13-25)9-7-18-6-4-5-8-21-18/h4-6,8,14H,7,9-13H2,1-3H3
• InChIKey: MYTDZEBCGJBTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-2-yl)ethyl]-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-[2-(pyridin-2-yl)ethyl]-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 2,3,5-trimethyl-7-{4-[2-(2-pyridinyl)ethyl]-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): 0.21084738
• LogD (pH = 7.4): 1.8890495
• Log P: 2.2988741
• 摩尔折射率: 114.3627 cm^3
• 极化性: 39.273285 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: 2.24
• LOG S: -1.36
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4