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

• ChemBase编号: 576622
• 分子式: C15H24N4S
• 平均质量: 292.44286
• 单一同位素质量: 292.17216779
• SMILES: c1(n(ccn1)C)CN(Cc1scc(c1)CN(C)C)CC
• Canonical SMILES: CCN(Cc1nccn1C)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C15H24N4S/c1-5-19(11-15-16-6-7-18(15)4)10-14-8-13(12-20-14)9-17(2)3/h6-8,12H,5,9-11H2,1-4H3
• InChIKey: WAIBBVGQZJYSSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8833659
• LogD (pH = 7.4): 0.9810632
• Log P: 2.0285742
• 摩尔折射率: 86.573 cm^3
• 极化性: 33.08461 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -1.96
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7