5-(2-methylphenyl)-N-[2-(pyrazin-2-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 598089
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: n1c(nncc1c1c(C)cccc1)NCCc1nccnc1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCCc1cnccn1
• InChI: InChI=1S/C16H16N6/c1-12-4-2-3-5-14(12)15-11-20-22-16(21-15)19-7-6-13-10-17-8-9-18-13/h2-5,8-11H,6-7H2,1H3,(H,19,21,22)
• InChIKey: LJPWZAGAFKGQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylphenyl)-N-[2-(pyrazin-2-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2-methylphenyl)-N-[2-(pyrazin-2-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(2-methylphenyl)-N-[2-(2-pyrazinyl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.718541
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3754896
• LogD (pH = 7.4): 1.3756375
• Log P: 1.3756397
• 摩尔折射率: 87.0068 cm^3
• 极化性: 32.92729 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.85
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5