[(2-ethylpyrimidin-4-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 554726
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: n1c(nccc1CN(C(Cc1nccnc1)C)C)CC
• Canonical SMILES: CCc1nccc(n1)CN(C(Cc1cnccn1)C)C
• InChI: InChI=1S/C15H21N5/c1-4-15-18-6-5-13(19-15)11-20(3)12(2)9-14-10-16-7-8-17-14/h5-8,10,12H,4,9,11H2,1-3H3
• InChIKey: QGQVEUXRWUTYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[(2-ethylpyrimidin-4-yl)methyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5032245
• LogD (pH = 7.4): 1.0522418
• Log P: 1.3134761
• 摩尔折射率: 78.8889 cm^3
• 极化性: 30.600592 Å^3
• 极化表面积: 54.8 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: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -1.65
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 6