tert-butyl N-(5-cyano-2-methylpyridin-4-yl)carbamate

• ChemBase编号: 807186
• 分子式: C12H15N3O2
• 平均质量: 233.2664
• 单一同位素质量: 233.11642674
• SMILES: N(C(=O)OC(C)(C)C)c1cc(ncc1C#N)C
• Canonical SMILES: N#Cc1cnc(cc1NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H15N3O2/c1-8-5-10(9(6-13)7-14-8)15-11(16)17-12(2,3)4/h5,7H,1-4H3,(H,14,15,16)
• InChIKey: JGWNQKSOSAIJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(5-cyano-2-methylpyridin-4-yl)carbamate
• IUPAC传统名: tert-butyl N-(5-cyano-2-methylpyridin-4-yl)carbamate
• 别名: (5-CYANO-2-METHYL-PYRIDIN-4-YL)-CARBAMIC ACID TERT-BUTYL ESTER

理论计算性质

• Acid pKa: 12.072593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6538038
• LogD (pH = 7.4): 1.6539897
• Log P: 1.6540009
• 摩尔折射率: 64.5064 cm^3
• 极化性: 24.142712 Å^3
• 极化表面积: 75.01 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%