4-methyl-2-(methylsulfanyl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase编号: 810514
• 分子式: C12H19BN2O2S
• 平均质量: 266.16746
• 单一同位素质量: 266.12602926
• SMILES: CC1(C)OB(OC1(C)C)c1cc(nc(n1)SC)C
• Canonical SMILES: CSc1nc(cc(n1)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H19BN2O2S/c1-8-7-9(15-10(14-8)18-6)13-16-11(2,3)12(4,5)17-13/h7H,1-6H3
• InChIKey: VGYAPBFQVPKFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(methylsulfanyl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC传统名: 4-methyl-2-(methylsulfanyl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• 别名: 2-METHYLTHIO-6-METHYLPYRIMIDINE-4-BORONIC ACID PINACOL ESTER

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9719965
• LogD (pH = 7.4): 3.972
• Log P: 3.972
• 摩尔折射率: 69.9873 cm^3
• 极化性: 28.900318 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%