6-(1-methyl-1H-pyrazol-4-yl)-N2-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 598795
• 分子式: C14H15N7
• 平均质量: 281.3158
• 单一同位素质量: 281.13889352
• SMILES: c1(nc(nc(n1)N)Nc1ccc(cc1)C)c1cn(nc1)C
• Canonical SMILES: Nc1nc(Nc2ccc(cc2)C)nc(n1)c1cnn(c1)C
• InChI: InChI=1S/C14H15N7/c1-9-3-5-11(6-4-9)17-14-19-12(18-13(15)20-14)10-7-16-21(2)8-10/h3-8H,1-2H3,(H3,15,17,18,19,20)
• InChIKey: QGBNPGXQBVSJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-1H-pyrazol-4-yl)-N2-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: N2-(4-methylphenyl)-6-(1-methylpyrazol-4-yl)-1,3,5-triazine-2,4-diamine
• 别名: N-(4-methylphenyl)-6-(1-methyl-1H-pyrazol-4-yl)-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.165278
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7481275
• LogD (pH = 7.4): 2.767222
• Log P: 2.7674718
• 摩尔折射率: 104.9559 cm^3
• 极化性: 30.137054 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.52
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 3