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

• ChemBase编号: 734776
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n12c(cc(nc1ccn2)C)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C15H21N5O2/c1-3-22-15(21)19-8-5-12(6-9-19)18-14-10-11(2)17-13-4-7-16-20(13)14/h4,7,10,12,18H,3,5-6,8-9H2,1-2H3
• InChIKey: JIFCLWQUCIXYEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.74
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.55

JChem

• 摩尔折射率: 93.9067 cm^3
• 极化性: 31.227448 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57616127
• LogD (pH = 7.4): 0.57621086
• Log P: 0.57621145