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

• ChemBase编号: 508789
• 分子式: C16H25N5S
• 平均质量: 319.4682
• 单一同位素质量: 319.18306683
• SMILES: n1(c(cnc1)CNCc1cnc(nc1)SCCC)CC(C)C
• Canonical SMILES: CCCSc1ncc(cn1)CNCc1cncn1CC(C)C
• InChI: InChI=1S/C16H25N5S/c1-4-5-22-16-19-7-14(8-20-16)6-17-9-15-10-18-12-21(15)11-13(2)3/h7-8,10,12-13,17H,4-6,9,11H2,1-3H3
• InChIKey: GCAGYIMZKVGABF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7703252
• LogD (pH = 7.4): 2.3302476
• Log P: 2.6846232
• 摩尔折射率: 94.0828 cm^3
• 极化性: 36.03775 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.04
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 9