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

• ChemBase编号: 522809
• 分子式: C19H16N6
• 平均质量: 328.37054
• 单一同位素质量: 328.14364454
• SMILES: n1c(c2c3c(ccc2)cccc3)cnnc1NCCc1nccnc1
• Canonical SMILES: c1cnc(cn1)CCNc1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C19H16N6/c1-2-6-16-14(4-1)5-3-7-17(16)18-13-23-25-19(24-18)22-9-8-15-12-20-10-11-21-15/h1-7,10-13H,8-9H2,(H,22,24,25)
• InChIKey: JTJKAYOXHHLPQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.707493
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8515894
• LogD (pH = 7.4): 1.8516935
• Log P: 1.851695
• 摩尔折射率: 98.4158 cm^3
• 极化性: 38.72647 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: 2.75
• LOG S: -4.44
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5