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

• ChemBase编号: 845442
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(nc(nc(n1)N)Nc1ccc(cc1)C)c1c(onc1C)C
• Canonical SMILES: Nc1nc(Nc2ccc(cc2)C)nc(n1)c1c(C)noc1C
• InChI: InChI=1S/C15H16N6O/c1-8-4-6-11(7-5-8)17-15-19-13(18-14(16)20-15)12-9(2)21-22-10(12)3/h4-7H,1-3H3,(H3,16,17,18,19,20)
• InChIKey: QOVVYNMHIBREBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.135473
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2423413
• LogD (pH = 7.4): 3.245168
• Log P: 3.2452047
• 摩尔折射率: 97.2357 cm^3
• 极化性: 31.090631 Å^3
• 极化表面积: 102.75 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: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.44
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 3