(2-{[3-(morpholin-4-yl)propyl]amino}pyrimidin-5-yl)boronic acid

• ChemBase编号: 807362
• 分子式: C11H19BN4O3
• 平均质量: 266.10456
• 单一同位素质量: 266.15502089
• SMILES: B(O)(O)c1cnc(nc1)NCCCN1CCOCC1
• Canonical SMILES: OB(c1cnc(nc1)NCCCN1CCOCC1)O
• InChI: InChI=1S/C11H19BN4O3/c17-12(18)10-8-14-11(15-9-10)13-2-1-3-16-4-6-19-7-5-16/h8-9,17-18H,1-7H2,(H,13,14,15)
• InChIKey: QJIPFNFWPIQGFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[3-(morpholin-4-yl)propyl]amino}pyrimidin-5-yl)boronic acid
• IUPAC传统名: 2-{[3-(morpholin-4-yl)propyl]amino}pyrimidin-5-ylboronic acid
• 别名: (2-[(3-MORPHOLIN-4-YLPROPYL)AMINO]PYRIMIDIN-5-YL)BORONIC ACID

理论计算性质

• Acid pKa: 8.420521
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9386772
• LogD (pH = 7.4): -0.70333815
• Log P: -0.724081
• 摩尔折射率: 69.3666 cm^3
• 极化性: 27.304321 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%