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

• ChemBase编号: 614651
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)C2CCN(CC2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H32N6/c1-5-17-14-19(26-20(21-17)15(2)16(3)22-26)25-12-10-24(11-13-25)18-6-8-23(4)9-7-18/h14,18H,5-13H2,1-4H3
• InChIKey: BCJRVTDLFTYKNH-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-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 5-ethyl-2,3-dimethyl-7-[4-(1-methylpiperidin-4-yl)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): -2.1874487
• LogD (pH = 7.4): 0.33999327
• Log P: 2.2009308
• 摩尔折射率: 117.8078 cm^3
• 极化性: 40.660767 Å^3
• 极化表面积: 39.91 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.28
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 3