5-ethyl-6-methyl-N4-[2-(4-methyl-1H-imidazol-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 318657
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1c(c(c(nc1N)C)CC)NCCc1nc(c[nH]1)C
• Canonical SMILES: CCc1c(NCCc2[nH]cc(n2)C)nc(nc1C)N
• InChI: InChI=1S/C13H20N6/c1-4-10-9(3)18-13(14)19-12(10)15-6-5-11-16-7-8(2)17-11/h7H,4-6H2,1-3H3,(H,16,17)(H3,14,15,18,19)
• InChIKey: MFYKCTRLDIYSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N4-[2-(4-methyl-1H-imidazol-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-6-methyl-N4-[2-(4-methyl-1H-imidazol-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-6-methyl-N~4~-[2-(4-methyl-1H-imidazol-2-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.01886
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9766167
• LogD (pH = 7.4): 0.3552407
• Log P: 1.1037439
• 摩尔折射率: 78.295 cm^3
• 极化性: 27.968803 Å^3
• 极化表面积: 92.51 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: 3
• Log P: 1.98
• LOG S: -2.73
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5