ethyl[(1-methyl-1H-imidazol-2-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 422607
• 分子式: C17H26N4S
• 平均质量: 318.48014
• 单一同位素质量: 318.18781785
• SMILES: c1(n(ccn1)C)CN(Cc1scc(c1)CN1CCCC1)CC
• Canonical SMILES: CCN(Cc1nccn1C)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C17H26N4S/c1-3-20(13-17-18-6-9-19(17)2)12-16-10-15(14-22-16)11-21-7-4-5-8-21/h6,9-10,14H,3-5,7-8,11-13H2,1-2H3
• InChIKey: VLXJJCLSQYHPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-methyl-1H-imidazol-2-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: ethyl[(1-methylimidazol-2-yl)methyl]{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}ethanamine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.6461171
• LogD (pH = 7.4): 0.96054626
• Log P: 2.4343717
• 摩尔折射率: 94.114 cm^3
• 极化性: 36.039608 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 2.12
• LOG S: -2.33
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3