N-[(pyridin-4-yl)methyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

• ChemBase编号: 813830
• 分子式: C16H21BN4O2
• 平均质量: 312.17454
• 单一同位素质量: 312.17575633
• SMILES: c1(cnc(nc1)NCc1ccncc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc(nc1)NCc1ccncc1
• InChI: InChI=1S/C16H21BN4O2/c1-15(2)16(3,4)23-17(22-15)13-10-20-14(21-11-13)19-9-12-5-7-18-8-6-12/h5-8,10-11H,9H2,1-4H3,(H,19,20,21)
• InChIKey: FSYJXPWTDITFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(pyridin-4-yl)methyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-(pyridin-4-ylmethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• 别名: N-(pyridin-4-ylmethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

理论计算性质

• Acid pKa: 13.814622
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3739364
• LogD (pH = 7.4): 2.4844468
• Log P: 2.4861
• 摩尔折射率: 84.9729 cm^3
• 极化性: 33.887028 Å^3
• 极化表面积: 69.16 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%