N,N-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

• ChemBase编号: 802048
• 分子式: C12H20BN3O2
• 平均质量: 249.1171
• 单一同位素质量: 249.1648573
• SMILES: c1c(nc(nc1)N(C)C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CN(c1nccc(n1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C12H20BN3O2/c1-11(2)12(3,4)18-13(17-11)9-7-8-14-10(15-9)16(5)6/h7-8H,1-6H3
• InChIKey: IWYQUIOWDYXXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• 别名: N,N-DIMETHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDIN-2-AMINE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4104846
• LogD (pH = 7.4): 3.4104998
• Log P: 3.4105
• 摩尔折射率: 67.0655 cm^3
• 极化性: 27.043354 Å^3
• 极化表面积: 47.48 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%