ethyl 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-amido}piperidine-3-carboxylate

• ChemBase编号: 829860
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NN1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)NC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C16H21N5O3/c1-3-24-16(23)12-5-4-8-20(10-12)19-15(22)13-9-17-14-6-7-18-21(14)11(13)2/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,19,22)
• InChIKey: TZIYANRMHDSKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-amido}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-amido}piperidine-3-carboxylate
• 别名: ethyl 1-{[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]amino}piperidine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.295619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30413428
• LogD (pH = 7.4): 0.30418763
• Log P: 0.30418882
• 摩尔折射率: 98.8407 cm^3
• 极化性: 33.25013 Å^3
• 极化表面积: 88.83 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: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.1
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5