N2-benzyl-6-(3,5-difluorophenyl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 702943
• 分子式: C16H13F2N5
• 平均质量: 313.3047264
• 单一同位素质量: 313.11390188
• SMILES: n1c(nc(nc1NCc1ccccc1)N)c1cc(cc(c1)F)F
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H13F2N5/c17-12-6-11(7-13(18)8-12)14-21-15(19)23-16(22-14)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,19,20,21,22,23)
• InChIKey: BLEFZAYSCVLWDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.127425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8571599
• LogD (pH = 7.4): 4.195288
• Log P: 4.201908
• 摩尔折射率: 97.7643 cm^3
• 极化性: 30.981504 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.61
• LOG S: -4.57
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4