{2-[(1-phenylethyl)amino]pyrimidin-5-yl}boronic acid

• ChemBase编号: 807376
• 分子式: C12H14BN3O2
• 平均质量: 243.06946
• 单一同位素质量: 243.1179071
• SMILES: B(O)(O)c1cnc(nc1)NC(C)c1ccccc1
• Canonical SMILES: OB(c1cnc(nc1)NC(c1ccccc1)C)O
• InChI: InChI=1S/C12H14BN3O2/c1-9(10-5-3-2-4-6-10)16-12-14-7-11(8-15-12)13(17)18/h2-9,17-18H,1H3,(H,14,15,16)
• InChIKey: LIYSWUTVXAFCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1-phenylethyl)amino]pyrimidin-5-yl}boronic acid
• IUPAC传统名: 2-[(1-phenylethyl)amino]pyrimidin-5-ylboronic acid
• 别名: (2-[(1-PHENYLETHYL)AMINO]PYRIMIDIN-5-YL)BORONIC ACID

理论计算性质

• Acid pKa: 8.40302
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.949779
• LogD (pH = 7.4): 1.9095886
• Log P: 1.9505
• 摩尔折射率: 66.439 cm^3
• 极化性: 26.161003 Å^3
• 极化表面积: 78.27 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%