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

• ChemBase编号: 522376
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1(c2c(c3nc(nc(c3)C)N)ccc(c2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(c(c1)n1nc(cc1C)C)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H19N5O/c1-10-8-15(20-17(18)19-10)14-6-5-13(23-4)9-16(14)22-12(3)7-11(2)21-22/h5-9H,1-4H3,(H2,18,19,20)
• InChIKey: PNPTWYMDVMENIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.688242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2524614
• LogD (pH = 7.4): 2.3221555
• Log P: 2.32312
• 摩尔折射率: 91.2905 cm^3
• 极化性: 35.528286 Å^3
• 极化表面积: 78.85 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.2
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 3