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

• ChemBase编号: 421843
• 分子式: C16H13F2N5
• 平均质量: 313.3047264
• 单一同位素质量: 313.11390188
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)c1c(c(F)ccc1)F
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)c1cccc(c1F)F
• InChI: InChI=1S/C16H13F2N5/c17-12-8-4-7-11(13(12)18)14-21-15(19)23-16(22-14)20-9-10-5-2-1-3-6-10/h1-8H,9H2,(H3,19,20,21,22,23)
• InChIKey: ZEPUNVZEKMCTGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.076301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.126622
• LogD (pH = 7.4): 4.2008734
• Log P: 4.201908
• 摩尔折射率: 97.7643 cm^3
• 极化性: 30.984587 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: 3.54
• LOG S: -4.51
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4