tert-butyl 4-{5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidin-2-yl}piperazine-1-carboxylate

• ChemBase编号: 800731
• 分子式: C20H33BN4O4
• 平均质量: 404.31142
• 单一同位素质量: 404.25948596
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cnc(nc1)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc(cn1)CB1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C20H33BN4O4/c1-18(2,3)27-17(26)25-10-8-24(9-11-25)16-22-13-15(14-23-16)12-21-28-19(4,5)20(6,7)29-21/h13-14H,8-12H2,1-7H3
• InChIKey: ALJBYRBRAFZKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-{5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidin-2-yl}piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-{5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidin-2-yl}piperazine-1-carboxylate
• 别名: 2-[2-(4-TERT-BUTOXYCARBONYL-PIPERAZIN-1YL)PYRIMIDIN-5-YLMETHYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2300153
• LogD (pH = 7.4): 3.2313826
• Log P: 3.2314
• 摩尔折射率: 107.5035 cm^3
• 极化性: 42.977997 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%