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

• ChemBase编号: 804821
• 分子式: C14H22BClN4O2
• 平均质量: 324.61408
• 单一同位素质量: 324.15243404
• SMILES: CC1(C)OB(OC1(C)C)c1cc(nc(n1)N1CCNCC1)Cl
• Canonical SMILES: Clc1cc(nc(n1)N1CCNCC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H22BClN4O2/c1-13(2)14(3,4)22-15(21-13)10-9-11(16)19-12(18-10)20-7-5-17-6-8-20/h9,17H,5-8H2,1-4H3
• InChIKey: VFIVAPNLQSFOOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.70752287
• LogD (pH = 7.4): 2.452776
• Log P: 3.7391
• 摩尔折射率: 83.687 cm^3
• 极化性: 33.486233 Å^3
• 极化表面积: 59.51 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%