N,N-dimethyl-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 800732
• 分子式: C13H22BN3O2
• 平均质量: 263.14368
• 单一同位素质量: 263.18050736
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cnc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CB1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C13H22BN3O2/c1-12(2)13(3,4)19-14(18-12)7-10-8-15-11(16-9-10)17(5)6/h8-9H,7H2,1-6H3
• InChIKey: AJAJIXJSUZKCEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidin-2-amine
• 别名: 2-([2-(DIMETHYLAMINO)PYRIMIDIN-5-YL]METHYL)-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6658719
• LogD (pH = 7.4): 2.6675782
• Log P: 2.6676
• 摩尔折射率: 71.753 cm^3
• 极化性: 28.890953 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%