2-N-tert-butyl-6-chloro-4-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 310560
• 分子式: C14H18ClN5
• 平均质量: 291.77922
• 单一同位素质量: 291.12507328
• SMILES: c1(nc(nc(n1)Cl)NC(C)(C)C)Nc1c(C)cccc1
• Canonical SMILES: Clc1nc(nc(n1)NC(C)(C)C)Nc1ccccc1C
• InChI: InChI=1S/C14H18ClN5/c1-9-7-5-6-8-10(9)16-12-17-11(15)18-13(19-12)20-14(2,3)4/h5-8H,1-4H3,(H2,16,17,18,19,20)
• InChIKey: AKUXXIAEIUDTAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N-tert-butyl-6-chloro-4-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 2-N-tert-butyl-6-chloro-4-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
• 别名: N-(tert-butyl)-6-chloro-N'-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

登记号

• CAS号: 299929-73-0
• MDL号: MFCD00422445

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.6017847
• LogD (pH = 7.4): 4.601936
• Log P: 4.601939
• 摩尔折射率: 85.439 cm^3
• 极化性: 30.658611 Å^3
• 极化表面积: 62.73 Å^2