5-ethyl-N,2-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 683551
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(nc(ncc1CC)C)N(CCCc1cn(nc1)C)C
• Canonical SMILES: CCc1cnc(nc1N(CCCc1cnn(c1)C)C)C
• InChI: InChI=1S/C15H23N5/c1-5-14-10-16-12(2)18-15(14)19(3)8-6-7-13-9-17-20(4)11-13/h9-11H,5-8H2,1-4H3
• InChIKey: HVKXSQHVKWVESB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N,2-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]pyrimidin-4-amine
• 别名: 5-ethyl-N,2-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3898652
• LogD (pH = 7.4): 3.0454597
• Log P: 3.0666547
• 摩尔折射率: 94.603 cm^3
• 极化性: 30.494938 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.31
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6