5-ethyl-2-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 332659
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: n1(c(cnc1)CNc1nc(ncc1CC)C)CC(C)C
• Canonical SMILES: CCc1cnc(nc1NCc1cncn1CC(C)C)C
• InChI: InChI=1S/C15H23N5/c1-5-13-6-17-12(4)19-15(13)18-8-14-7-16-10-20(14)9-11(2)3/h6-7,10-11H,5,8-9H2,1-4H3,(H,17,18,19)
• InChIKey: YGCCUACSZUTFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-2-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrimidin-4-amine
• 别名: 5-ethyl-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.617157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2670792
• LogD (pH = 7.4): 2.474041
• Log P: 2.5329163
• 摩尔折射率: 83.582 cm^3
• 极化性: 30.575909 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 2.78
• LOG S: -3.56
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6