6-chloro-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine

• ChemBase编号: 121893
• 分子式: C15H12ClN5
• 平均质量: 297.74228
• 单一同位素质量: 297.07812309
• SMILES: c1(nc(nc(n1)Cl)Nc1ccccc1)Nc1ccccc1
• Canonical SMILES: Clc1nc(Nc2ccccc2)nc(n1)Nc1ccccc1
• InChI: InChI=1S/C15H12ClN5/c16-13-19-14(17-11-7-3-1-4-8-11)21-15(20-13)18-12-9-5-2-6-10-12/h1-10H,(H2,17,18,19,20,21)
• InChIKey: AHBSUJXKRKWNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 6-chloro-2-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine
• 别名: 6-chloro-N2,N4-diphenyl-1,3,5-triazine-2,4-diamine; 6-chloro-N,N'-diphenyl-1,3,5-triazine-2,4-diamine

登记号

• CAS号: 1973-09-7
• MDL号: MFCD00412294
• PubChem SID: 162216246
• PubChem CID: 16088

理论计算性质

• Acid pKa: 12.200122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.001693
• LogD (pH = 7.4): 5.001699
• Log P: 5.001706
• 摩尔折射率: 84.8846 cm^3
• 极化性: 31.113817 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false