2-N-benzyl-4-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine

• ChemBase编号: 310569
• 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)NCc1ccccc1)NC(C)(C)C
• Canonical SMILES: Clc1nc(NCc2ccccc2)nc(n1)NC(C)(C)C
• InChI: InChI=1S/C14H18ClN5/c1-14(2,3)20-13-18-11(15)17-12(19-13)16-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,16,17,18,19,20)
• InChIKey: FGSWOHQRNTZAFG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 177962-28-6
• MDL号: MFCD00421249

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8440275
• LogD (pH = 7.4): 3.8458204
• Log P: 3.8458433
• 摩尔折射率: 86.718 cm^3
• 极化性: 30.733625 Å^3
• 极化表面积: 62.73 Å^2