ethyl 6-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 525829
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12c(cnn1cc(cn2)CN1CCN(c2ncccc2C)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H24N6O2/c1-3-28-20(27)17-12-23-26-14-16(11-22-19(17)26)13-24-7-9-25(10-8-24)18-15(2)5-4-6-21-18/h4-6,11-12,14H,3,7-10,13H2,1-2H3
• InChIKey: ZYUYRCSOKNBYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: ethyl 6-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: ethyl 6-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9518408
• LogD (pH = 7.4): 2.483516
• Log P: 2.5831006
• 摩尔折射率: 118.8366 cm^3
• 极化性: 40.277897 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.55
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6