tert-butyl N-(6-amino-5-cyanopyridin-3-yl)carbamate

• ChemBase编号: 309591
• 分子式: C11H14N4O2
• 平均质量: 234.25446
• 单一同位素质量: 234.11167571
• SMILES: c1(c(ncc(NC(=O)OC(C)(C)C)c1)N)C#N
• Canonical SMILES: N#Cc1cc(cnc1N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H14N4O2/c1-11(2,3)17-10(16)15-8-4-7(5-12)9(13)14-6-8/h4,6H,1-3H3,(H2,13,14)(H,15,16)
• InChIKey: OEKQZSLBKCYUKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(6-amino-5-cyanopyridin-3-yl)carbamate
• IUPAC传统名: tert-butyl N-(6-amino-5-cyanopyridin-3-yl)carbamate
• 别名: tert-butyl (6-amino-5-cyano-3-pyridinyl)carbamate

登记号

• CAS号: 1256643-33-0
• MDL号: MFCD18381935

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2879496
• LogD (pH = 7.4): 1.2881577
• Log P: 1.2881624
• 摩尔折射率: 64.9288 cm^3
• 极化性: 23.540573 Å^3
• 极化表面积: 101.03 Å^2