ethyl 4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxylate

• ChemBase编号: 781637
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H25N5O2/c1-5-24-17(23)21-8-6-14(7-9-21)19-15-10-11(2)18-16-12(3)13(4)20-22(15)16/h10,14,19H,5-9H2,1-4H3
• InChIKey: INRSFECQTHMNSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2206757
• LogD (pH = 7.4): 1.2209989
• Log P: 1.221003
• 摩尔折射率: 103.5394 cm^3
• 极化性: 34.739914 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 2.47
• LOG S: -3.73
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4