N-[2-(1H-indol-3-yl)ethyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

• ChemBase编号: 807381
• 分子式: C20H25BN4O2
• 平均质量: 364.2491
• 单一同位素质量: 364.20705646
• SMILES: N(c1ncc(cn1)B1OC(C(O1)(C)C)(C)C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc(nc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H25BN4O2/c1-19(2)20(3,4)27-21(26-19)15-12-24-18(25-13-15)22-10-9-14-11-23-17-8-6-5-7-16(14)17/h5-8,11-13,23H,9-10H2,1-4H3,(H,22,24,25)
• InChIKey: OMAKSMHXDSTHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• 别名: [2-(1H-INDOL-3-YL)-ETHYL]-[5-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIMIDIN-2-YL]-AMINE

理论计算性质

• Acid pKa: 14.663991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1508985
• LogD (pH = 7.4): 4.1510973
• Log P: 4.1511
• 摩尔折射率: 102.9713 cm^3
• 极化性: 41.76889 Å^3
• 极化表面积: 72.06 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%