2-(4-methoxy-2-methylphenyl)-5-methylpyrimidin-4-amine

• ChemBase编号: 699286
• 分子式: C13H15N3O
• 平均质量: 229.2777
• 单一同位素质量: 229.12151212
• SMILES: n1c(ncc(c1N)C)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)c1ncc(c(n1)N)C
• InChI: InChI=1S/C13H15N3O/c1-8-6-10(17-3)4-5-11(8)13-15-7-9(2)12(14)16-13/h4-7H,1-3H3,(H2,14,15,16)
• InChIKey: OZIFGOJXGVKKLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2-methylphenyl)-5-methylpyrimidin-4-amine
• IUPAC传统名: 2-(4-methoxy-2-methylphenyl)-5-methylpyrimidin-4-amine
• 别名: 2-(4-methoxy-2-methylphenyl)-5-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.816332
• LogD (pH = 7.4): 3.0433924
• Log P: 3.047254
• 摩尔折射率: 79.6929 cm^3
• 极化性: 25.995457 Å^3
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.98
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 2