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

• ChemBase编号: 857027
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C17H25N5O2/c1-4-24-17(23)21-9-6-13(7-10-21)19-16-11-14(12(2)3)20-15-5-8-18-22(15)16/h5,8,11-13,19H,4,6-7,9-10H2,1-3H3
• InChIKey: KZWGNCFGRFVWSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-[(5-isopropylpyrazolo[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): 1.8196872
• LogD (pH = 7.4): 1.819733
• Log P: 1.8197336
• 摩尔折射率: 103.1081 cm^3
• 极化性: 34.895554 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: 2.42
• LOG S: -3.68
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5