tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 802057
• 分子式: C19H31BN4O4
• 平均质量: 390.28484
• 单一同位素质量: 390.24383589
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)c1nc(ccn1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nccc(n1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C19H31BN4O4/c1-17(2,3)26-16(25)24-12-10-23(11-13-24)15-21-9-8-14(22-15)20-27-18(4,5)19(6,7)28-20/h8-9H,10-13H2,1-7H3
• InChIKey: UOABCRCDEIJYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
• 别名: TERT-BUTYL 4-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDIN-2-YL]PIPERAZINE-1-CARBOXYLATE

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9742875
• LogD (pH = 7.4): 3.9743
• Log P: 3.9743
• 摩尔折射率: 102.816 cm^3
• 极化性: 41.134224 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%