6-(4-fluorophenyl)-N2-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 494258
• 分子式: C16H14FN5
• 平均质量: 295.3142632
• 单一同位素质量: 295.12332369
• SMILES: n1c(nc(nc1c1ccc(cc1)F)N)Nc1ccc(cc1)C
• Canonical SMILES: Nc1nc(Nc2ccc(cc2)C)nc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C16H14FN5/c1-10-2-8-13(9-3-10)19-16-21-14(20-15(18)22-16)11-4-6-12(17)7-5-11/h2-9H,1H3,(H3,18,19,20,21,22)
• InChIKey: QSVLZEUEPDMWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N2-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 6-(4-fluorophenyl)-N2-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
• 别名: 6-(4-fluorophenyl)-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.237296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4632535
• LogD (pH = 7.4): 4.5701623
• Log P: 4.5717154
• 摩尔折射率: 96.2689 cm^3
• 极化性: 31.204508 Å^3
• 极化表面积: 76.72 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: 3
• 质子供体: 2
• Log P: 4.5
• LOG S: -5.19
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3