(2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyrimidin-5-yl)boronic acid

• ChemBase编号: 807378
• 分子式: C13H21BN4O4
• 平均质量: 308.14124
• 单一同位素质量: 308.16558557
• SMILES: B(O)(O)c1cnc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cnc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C13H21BN4O4/c1-13(2,3)22-12(19)18-6-4-17(5-7-18)11-15-8-10(9-16-11)14(20)21/h8-9,20-21H,4-7H2,1-3H3
• InChIKey: IDJPIEOJGORRPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pyrimidin-5-yl)boronic acid
• IUPAC传统名: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]pyrimidin-5-ylboronic acid
• 别名: [2-(4-N-BOC-PIPERAZIN-1-YL)PYRIMIDIN-5-YL]BORONIC ACID

理论计算性质

• Acid pKa: 8.396557
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0144225
• LogD (pH = 7.4): 0.97360426
• Log P: 1.0151
• 摩尔折射率: 77.3929 cm^3
• 极化性: 30.710758 Å^3
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%