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

• ChemBase编号: 802047
• 分子式: C14H22BN3O2
• 平均质量: 275.15438
• 单一同位素质量: 275.18050736
• SMILES: c1c(nc(nc1)N1CCCC1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnc(n1)N1CCCC1
• InChI: InChI=1S/C14H22BN3O2/c1-13(2)14(3,4)20-15(19-13)11-7-8-16-12(17-11)18-9-5-6-10-18/h7-8H,5-6,9-10H2,1-4H3
• InChIKey: KYFREYYVIBGVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC传统名: 2-(pyrrolidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• 别名: 2-(PYRROLIDIN-1-YL)-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDINE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7360868
• LogD (pH = 7.4): 3.7360997
• Log P: 3.7361
• 摩尔折射率: 74.6065 cm^3
• 极化性: 29.996927 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%