5-ethyl-N4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 846833
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1c(N(Cc2cn(nc2)CC)C)c(cnc1N)CC
• Canonical SMILES: CCn1ncc(c1)CN(c1nc(N)ncc1CC)C
• InChI: InChI=1S/C13H20N6/c1-4-11-7-15-13(14)17-12(11)18(3)8-10-6-16-19(5-2)9-10/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,17)
• InChIKey: GUPOHQKDIQERKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-[(1-ethylpyrazol-4-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.560879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8535867
• LogD (pH = 7.4): 1.9189558
• Log P: 2.0692282
• 摩尔折射率: 90.0176 cm^3
• 极化性: 28.107645 Å^3
• 极化表面积: 72.86 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: 2.06
• LOG S: -2.47
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5