N-(cyclohexylmethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

• ChemBase编号: 810315
• 分子式: C18H29BN2O2
• 平均质量: 316.24606
• 单一同位素质量: 316.23220858
• SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)NCC1CCCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)NCC1CCCCC1
• InChI: InChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)15-10-11-16(21-13-15)20-12-14-8-6-5-7-9-14/h10-11,13-14H,5-9,12H2,1-4H3,(H,20,21)
• InChIKey: SSFGOSPKVWPAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• IUPAC传统名: N-(cyclohexylmethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• 别名: 2-(CYCLOHEXYLMETHYLAMINO)PYRIDINE-5-BORONIC ACID PINACOL ESTER

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4917746
• LogD (pH = 7.4): 4.7550964
• Log P: 4.7598
• 摩尔折射率: 89.8085 cm^3
• 极化性: 36.407906 Å^3
• 极化表面积: 43.38 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%