2,5-dimethyl-4-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyrimidine

• ChemBase编号: 324038
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: c1(c2nc(ncc2C)C)c(n2nccc2)cc(cc1)C
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1nc(C)ncc1C
• InChI: InChI=1S/C16H16N4/c1-11-5-6-14(15(9-11)20-8-4-7-18-20)16-12(2)10-17-13(3)19-16/h4-10H,1-3H3
• InChIKey: UKLQLNMXGCTPLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-4-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyrimidine
• IUPAC传统名: 2,5-dimethyl-4-[4-methyl-2-(pyrazol-1-yl)phenyl]pyrimidine
• 别名: 2,5-dimethyl-4-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5917988
• LogD (pH = 7.4): 3.5926952
• Log P: 3.5927067
• 摩尔折射率: 80.555 cm^3
• 极化性: 31.930742 Å^3
• 极化表面积: 43.6 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: 0
• Log P: 2.87
• LOG S: -3.58
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2