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

• ChemBase编号: 692497
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: c1(nc(nc(n1)N)Nc1ccc(cc1)C)c1c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1c1nc(N)nc(n1)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H16FN5O/c1-10-3-6-12(7-4-10)20-17-22-15(21-16(19)23-17)13-8-5-11(18)9-14(13)24-2/h3-9H,1-2H3,(H3,19,20,21,22,23)
• InChIKey: QPXATRAGETVSPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.187565
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.352658
• LogD (pH = 7.4): 4.375334
• Log P: 4.3756313
• 摩尔折射率: 102.7321 cm^3
• 极化性: 33.738647 Å^3
• 极化表面积: 85.95 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: 4
• 质子供体: 2
• Log P: 4.04
• LOG S: -5.02
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 4