ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl][(2-propylpyrimidin-5-yl)methyl]amine

• ChemBase编号: 502037
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(cn(nc1)CC)CN(Cc1cnc(nc1)CCC)CC
• Canonical SMILES: CCCc1ncc(cn1)CN(Cc1cnn(c1)CC)CC
• InChI: InChI=1S/C16H25N5/c1-4-7-16-17-8-14(9-18-16)11-20(5-2)12-15-10-19-21(6-3)13-15/h8-10,13H,4-7,11-12H2,1-3H3
• InChIKey: SQZZNNNWJMYRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl][(2-propylpyrimidin-5-yl)methyl]amine
• IUPAC传统名: ethyl[(1-ethylpyrazol-4-yl)methyl][(2-propylpyrimidin-5-yl)methyl]amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[(2-propylpyrimidin-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.60492396
• LogD (pH = 7.4): 2.1054251
• Log P: 2.3240488
• 摩尔折射率: 98.1305 cm^3
• 极化性: 32.87861 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.01
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8