N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 752955
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n1(nc(c(c1C)CC)C)CCNc1nc(cc(n1)C)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H23N5/c1-6-14-12(4)19-20(13(14)5)8-7-16-15-17-10(2)9-11(3)18-15/h9H,6-8H2,1-5H3,(H,16,17,18)
• InChIKey: BSVLELOFARZIEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.348194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8128625
• LogD (pH = 7.4): 1.9799376
• Log P: 1.9825424
• 摩尔折射率: 94.4209 cm^3
• 极化性: 30.338251 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.69
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5