2,6-dimethyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]morpholine

• ChemBase编号: 802058
• 分子式: C16H26BN3O3
• 平均质量: 319.20694
• 单一同位素质量: 319.20672211
• SMILES: C1C(OC(CN1c1nc(ccn1)B1OC(C(O1)(C)C)(C)C)C)C
• Canonical SMILES: CC1OC(C)CN(C1)c1nccc(n1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H26BN3O3/c1-11-9-20(10-12(2)21-11)14-18-8-7-13(19-14)17-22-15(3,4)16(5,6)23-17/h7-8,11-12H,9-10H2,1-6H3
• InChIKey: KZRGCAGPSBKLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 2,6-dimethyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]morpholine
• 别名: 2,6-DIMETHYL-4-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDIN-2-YL]MORPHOLINE

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8940883
• LogD (pH = 7.4): 3.8941
• Log P: 3.8941
• 摩尔折射率: 84.9776 cm^3
• 极化性: 34.37947 Å^3
• 极化表面积: 56.71 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%