dimethyl[2-({5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidin-2-yl}oxy)ethyl]amine

• ChemBase编号: 800735
• 分子式: C15H26BN3O3
• 平均质量: 307.19624
• 单一同位素质量: 307.20672211
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cnc(nc1)OCCN(C)C
• Canonical SMILES: CN(CCOc1ncc(cn1)CB1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C15H26BN3O3/c1-14(2)15(3,4)22-16(21-14)9-12-10-17-13(18-11-12)20-8-7-19(5)6/h10-11H,7-9H2,1-6H3
• InChIKey: SMIBUENIPHYPSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidin-2-yl}oxy)ethyl]amine
• IUPAC传统名: dimethyl[2-({5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidin-2-yl}oxy)ethyl]amine
• 别名: 2-[2-(2-DIMETHYLAMINOETHOXY)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): -0.791237
• LogD (pH = 7.4): 1.016989
• Log P: 2.1296
• 摩尔折射率: 81.8067 cm^3
• 极化性: 33.64821 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%