2-(piperazin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine

• ChemBase编号: 804805
• 分子式: C14H23BN4O2
• 平均质量: 290.16902
• 单一同位素质量: 290.1914064
• SMILES: CC1(C)OB(OC1(C)C)c1cnc(cn1)N1CCNCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ncc(nc1)N1CCNCC1
• InChI: InChI=1S/C14H23BN4O2/c1-13(2)14(3,4)21-15(20-13)11-9-18-12(10-17-11)19-7-5-16-6-8-19/h9-10,16H,5-8H2,1-4H3
• InChIKey: HRESNQRQTBNIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperazin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
• IUPAC传统名: 2-(piperazin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
• 别名: 5-(PIPERAZIN-1-YL)PYRAZINE-2-BORONIC ACID PINACOL ESTER

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6857443
• LogD (pH = 7.4): 1.0495833
• Log P: 2.3781
• 摩尔折射率: 77.2103 cm^3
• 极化性: 31.521107 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%