2-methyl-4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine

• ChemBase编号: 800740
• 分子式: C12H19BN2O2
• 平均质量: 234.10246
• 单一同位素质量: 234.15395826
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1ccnc(n1)C
• Canonical SMILES: Cc1nccc(n1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H19BN2O2/c1-9-14-7-6-10(15-9)8-13-16-11(2,3)12(4,5)17-13/h6-7H,8H2,1-5H3
• InChIKey: UFBWXHIWYOSPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• IUPAC传统名: 2-methyl-4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• 别名: 2-[(2-METHYLPYRIMIDIN-4-YL)METHYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9252505
• LogD (pH = 7.4): 2.9255955
• Log P: 2.9256
• 摩尔折射率: 61.3146 cm^3
• 极化性: 25.832237 Å^3
• 极化表面积: 44.24 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%