tert-butyl N-methyl-N-(5-methylpyrimidin-2-yl)carbamate

• ChemBase编号: 814623
• 分子式: C11H17N3O2
• 平均质量: 223.27158
• 单一同位素质量: 223.1320768
• SMILES: N(C(=O)OC(C)(C)C)(c1ncc(cn1)C)C
• Canonical SMILES: Cc1cnc(nc1)N(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H17N3O2/c1-8-6-12-9(13-7-8)14(5)10(15)16-11(2,3)4/h6-7H,1-5H3
• InChIKey: CGXVPTPHNKOFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-methyl-N-(5-methylpyrimidin-2-yl)carbamate
• IUPAC传统名: tert-butyl N-methyl-N-(5-methylpyrimidin-2-yl)carbamate
• 别名: tert-butyl methyl(5-methylpyrimidin-2-yl)carbamate

登记号

• CAS号: 930272-56-3

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.01697
• LogD (pH = 7.4): 2.0169702
• Log P: 2.0169702
• 摩尔折射率: 61.1176 cm^3
• 极化性: 23.269876 Å^3
• 极化表面积: 55.32 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%