ethyl 4-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxylate

• ChemBase编号: 405671
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-2-27-20(26)24-12-9-16(10-13-24)22-19-14-17(15-6-4-3-5-7-15)23-18-8-11-21-25(18)19/h3-8,11,14,16,22H,2,9-10,12-13H2,1H3
• InChIKey: HIXFZGKFKVDESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.477878
• LogD (pH = 7.4): 2.4779165
• Log P: 2.477917
• 摩尔折射率: 114.0794 cm^3
• 极化性: 40.374798 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.34
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5