N4-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 766811
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1c(c(cnc1N)C)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNc1nc(N)ncc1C
• InChI: InChI=1S/C13H20N6/c1-3-11-15-6-8-19(11)7-4-5-16-12-10(2)9-17-13(14)18-12/h6,8-9H,3-5,7H2,1-2H3,(H3,14,16,17,18)
• InChIKey: CVULMTFDWRHZJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[3-(2-ethylimidazol-1-yl)propyl]-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.648287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0074022
• LogD (pH = 7.4): 0.86510867
• Log P: 1.2707398
• 摩尔折射率: 78.7907 cm^3
• 极化性: 28.041948 Å^3
• 极化表面积: 81.65 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: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.68
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6