4-chloro-2-(piperidin-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase编号: 804822
• 分子式: C15H23BClN3O2
• 平均质量: 323.62602
• 单一同位素质量: 323.15718507
• SMILES: CC1(C)OB(OC1(C)C)c1cc(nc(n1)N1CCCCC1)Cl
• Canonical SMILES: Clc1cc(nc(n1)N1CCCCC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H23BClN3O2/c1-14(2)15(3,4)22-16(21-14)11-10-12(17)19-13(18-11)20-8-6-5-7-9-20/h10H,5-9H2,1-4H3
• InChIKey: UIHMCIHJILCYPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-(piperidin-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC传统名: 4-chloro-2-(piperidin-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• 别名: 2-(PIPERIDIN-1-YL)-6-CHLOROPYRIMIDINE-4-BORONIC ACID PINACOL ESTER

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0210986
• LogD (pH = 7.4): 5.0211
• Log P: 5.0211
• 摩尔折射率: 85.0736 cm^3
• 极化性: 33.792313 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: false

分子性质

产品相关信息

• 纯度: 98%