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

• ChemBase编号: 858083
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: n1c(nc(nc1c1cnc(cc1)OC)N)Nc1ccc(cc1)C
• Canonical SMILES: COc1ccc(cn1)c1nc(N)nc(n1)Nc1ccc(cc1)C
• InChI: InChI=1S/C16H16N6O/c1-10-3-6-12(7-4-10)19-16-21-14(20-15(17)22-16)11-5-8-13(23-2)18-9-11/h3-9H,1-2H3,(H3,17,19,20,21,22)
• InChIKey: OXJGETFIDLHUNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.205988
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.5655215
• LogD (pH = 7.4): 3.620519
• Log P: 3.6212687
• 摩尔折射率: 100.6723 cm^3
• 极化性: 33.181133 Å^3
• 极化表面积: 98.84 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: 5
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.68
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 4