[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(2-ethylpyrimidin-4-yl)methyl]methylamine

• ChemBase编号: 684703
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1nc(ncc1)CC)C
• Canonical SMILES: CCc1nccc(n1)CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H23N5/c1-5-15-16-8-6-13(17-15)10-20(4)9-7-14-11(2)18-19-12(14)3/h6,8H,5,7,9-10H2,1-4H3,(H,18,19)
• InChIKey: OIPLIXYSDKVKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(2-ethylpyrimidin-4-yl)methyl]methylamine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(2-ethylpyrimidin-4-yl)methyl]methylamine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 16.278568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.01878791
• LogD (pH = 7.4): 1.6362835
• Log P: 1.9593173
• 摩尔折射率: 82.7903 cm^3
• 极化性: 30.881893 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.35
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6