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

• ChemBase编号: 528696
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: n1c(c(cnc1N)C)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNc1nc(N)ncc1C
• InChI: InChI=1S/C12H18N6/c1-3-10-14-4-6-18(10)7-5-15-11-9(2)8-16-12(13)17-11/h4,6,8H,3,5,7H2,1-2H3,(H3,13,15,16,17)
• InChIKey: ZEVMRSQZFODPMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.646261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0611211
• LogD (pH = 7.4): 0.81323165
• Log P: 1.21078
• 摩尔折射率: 73.9253 cm^3
• 极化性: 26.204006 Å^3
• 极化表面积: 81.65 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: 2
• Log P: 1.3
• LOG S: -2.16
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5