N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 639834
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1c(n(nc1C)CCNc1nc(nc(c1C)C)C)C
• Canonical SMILES: Cc1nc(NCCn2nc(nc2C)C)c(c(n1)C)C
• InChI: InChI=1S/C13H20N6/c1-8-9(2)15-10(3)17-13(8)14-6-7-19-12(5)16-11(4)18-19/h6-7H2,1-5H3,(H,14,15,17)
• InChIKey: SNABHDPDGGVDBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.304082
• LogD (pH = 7.4): 1.5431898
• Log P: 1.657879
• 摩尔折射率: 88.7183 cm^3
• 极化性: 27.628216 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.6
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4