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

• ChemBase编号: 538614
• 分子式: C13H19N5S
• 平均质量: 277.38846
• 单一同位素质量: 277.13611663
• SMILES: c1(ncc(cn1)CNCCc1nc[nH]c1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CNCCc1nc[nH]c1
• InChI: InChI=1S/C13H19N5S/c1-2-5-19-13-16-7-11(8-17-13)6-14-4-3-12-9-15-10-18-12/h7-10,14H,2-6H2,1H3,(H,15,18)
• InChIKey: YAAVCLOHFYCGGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9364301
• LogD (pH = 7.4): 0.09292476
• Log P: 1.6151276
• 摩尔折射率: 79.7416 cm^3
• 极化性: 30.518343 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -1.08
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8