5-(4-cyclohexylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 659205
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n1c(nncc1c1ccc(cc1)C1CCCCC1)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNc1nncc(n1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C21H24N6/c1-15-11-23-19(12-22-15)13-24-21-26-20(14-25-27-21)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h7-12,14,16H,2-6,13H2,1H3,(H,24,26,27)
• InChIKey: RGOUPNKVQWRYJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.891058
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8714209
• LogD (pH = 7.4): 2.8715496
• Log P: 2.8715649
• 摩尔折射率: 108.0493 cm^3
• 极化性: 41.41134 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: 4.05
• LOG S: -6.26
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5