[2-(diethylamino)pyrimidin-5-yl]boronic acid

• ChemBase编号: 807366
• 分子式: C8H14BN3O2
• 平均质量: 195.02666
• 单一同位素质量: 195.1179071
• SMILES: B(O)(O)c1cnc(nc1)N(CC)CC
• Canonical SMILES: CCN(c1ncc(cn1)B(O)O)CC
• InChI: InChI=1S/C8H14BN3O2/c1-3-12(4-2)8-10-5-7(6-11-8)9(13)14/h5-6,13-14H,3-4H2,1-2H3
• InChIKey: PJIPMXYCVBTHQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(diethylamino)pyrimidin-5-yl]boronic acid
• IUPAC传统名: 2-(diethylamino)pyrimidin-5-ylboronic acid
• 别名: [2-(DIETHYLAMINO)PYRIMIDIN-5-YL]BORONIC ACID

理论计算性质

• Acid pKa: 8.398967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1356155
• LogD (pH = 7.4): 1.0950232
• Log P: 1.1363
• 摩尔折射率: 51.1396 cm^3
• 极化性: 20.269114 Å^3
• 极化表面积: 69.48 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%