2-methoxy-4-methyl-6-(piperazin-1-yl)pyrimidine

• ChemBase编号: 803871
• 分子式: C10H16N4O
• 平均质量: 208.26024
• 单一同位素质量: 208.13241115
• SMILES: c1c(nc(nc1N1CCNCC1)OC)C
• Canonical SMILES: COc1nc(cc(n1)C)N1CCNCC1
• InChI: InChI=1S/C10H16N4O/c1-8-7-9(13-10(12-8)15-2)14-5-3-11-4-6-14/h7,11H,3-6H2,1-2H3
• InChIKey: BMOUVCVTWVGNNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-methyl-6-(piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-methoxy-4-methyl-6-(piperazin-1-yl)pyrimidine
• 别名: 2-METHOXY-4-METHYL-6-PIPERAZIN-1-YLPYRIMIDINE

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3001132
• LogD (pH = 7.4): -0.50539136
• Log P: 0.8687934
• 摩尔折射率: 59.2205 cm^3
• 极化性: 22.137033 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%