N-(cyclohexylmethyl)-5-(2-methylphenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 826936
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: n1c(nncc1c1c(C)cccc1)NCC1CCCCC1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCC1CCCCC1
• InChI: InChI=1S/C17H22N4/c1-13-7-5-6-10-15(13)16-12-19-21-17(20-16)18-11-14-8-3-2-4-9-14/h5-7,10,12,14H,2-4,8-9,11H2,1H3,(H,18,20,21)
• InChIKey: SKGTVLORITWSDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-(cyclohexylmethyl)-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• 别名: N-(cyclohexylmethyl)-5-(2-methylphenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.806243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8821754
• LogD (pH = 7.4): 3.8823082
• Log P: 3.88231
• 摩尔折射率: 88.2758 cm^3
• 极化性: 33.712803 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 4.78
• LOG S: -4.89
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4