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

• ChemBase编号: 588828
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(nc(c2ccc(cc2)C2CCCCC2)cnn1)NC(c1ncncc1)C
• Canonical SMILES: CC(c1ccncn1)Nc1nncc(n1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C21H24N6/c1-15(19-11-12-22-14-23-19)25-21-26-20(13-24-27-21)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h7-16H,2-6H2,1H3,(H,25,26,27)
• InChIKey: RMHYAUBZEHONPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.443534
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.820652
• LogD (pH = 7.4): 3.820754
• Log P: 3.8207934
• 摩尔折射率: 108.9298 cm^3
• 极化性: 41.492462 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: 3.86
• LOG S: -5.88
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5