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

• ChemBase编号: 534143
• 分子式: C21H19N5
• 平均质量: 341.40906
• 单一同位素质量: 341.16404563
• SMILES: n1c(c2c3c(ccc2)cccc3)cnnc1NCCc1ncccc1C
• Canonical SMILES: Cc1cccnc1CCNc1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C21H19N5/c1-15-6-5-12-22-19(15)11-13-23-21-25-20(14-24-26-21)18-10-4-8-16-7-2-3-9-17(16)18/h2-10,12,14H,11,13H2,1H3,(H,23,25,26)
• InChIKey: ZLDCNDQIXKSWAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.708939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.083752
• LogD (pH = 7.4): 3.5701942
• Log P: 3.5827887
• 摩尔折射率: 105.6139 cm^3
• 极化性: 41.43129 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.46
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5