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

• ChemBase编号: 754672
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12c(cnn1cc(cn2)CN1CC(N(CC1)C(C)C)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)CN1CCN(C(C1)CC)C(C)C
• InChI: InChI=1S/C19H29N5O2/c1-5-16-13-22(7-8-23(16)14(3)4)11-15-9-20-18-17(19(25)26-6-2)10-21-24(18)12-15/h9-10,12,14,16H,5-8,11,13H2,1-4H3
• InChIKey: IWPJCCVCHQYQDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.71186036
• LogD (pH = 7.4): 0.85751665
• Log P: 2.5142543
• 摩尔折射率: 113.2505 cm^3
• 极化性: 39.40147 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.38
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7