2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine

• ChemBase编号: 120592
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(n2nc(cc2C)C)nc(cc(n1)C)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Nc1cc(C)nc(n1)n1nc(cc1C)C
• InChI: InChI=1S/C17H19N5O/c1-11-10-16(19-14-5-7-15(23-4)8-6-14)20-17(18-11)22-13(3)9-12(2)21-22/h5-10H,1-4H3,(H,18,19,20)
• InChIKey: QDEGMPXTGWEAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine

登记号

• PubChem SID: 162214945
• PubChem CID: 662572

理论计算性质

• Acid pKa: 16.823273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1523921
• LogD (pH = 7.4): 3.1533415
• Log P: 3.1533537
• 摩尔折射率: 90.6256 cm^3
• 极化性: 33.48819 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true