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

• ChemBase编号: 804813
• 分子式: C14H21BClN3O2
• 平均质量: 309.59944
• 单一同位素质量: 309.14153501
• SMILES: CC1(C)OB(OC1(C)C)c1cc(nc(n1)N1CCCC1)Cl
• Canonical SMILES: Clc1cc(nc(n1)N1CCCC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H21BClN3O2/c1-13(2)14(3,4)21-15(20-13)10-9-11(16)18-12(17-10)19-7-5-6-8-19/h9H,5-8H2,1-4H3
• InChIKey: YCHUACRZCZBLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-(pyrrolidin-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC传统名: 4-chloro-2-(pyrrolidin-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• 别名: 2-(PYRROLIDIN-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): 4.624799
• LogD (pH = 7.4): 4.6248
• Log P: 4.6248
• 摩尔折射率: 80.4726 cm^3
• 极化性: 31.956915 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%