({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)[(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase编号: 460623
• 分子式: C17H25N3S
• 平均质量: 303.4655
• 单一同位素质量: 303.17691882
• SMILES: c1(cc(sc1)CN(Cc1ncc(cc1)CC)C)CN(C)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1scc(c1)CN(C)C)C
• InChI: InChI=1S/C17H25N3S/c1-5-14-6-7-16(18-9-14)11-20(4)12-17-8-15(13-21-17)10-19(2)3/h6-9,13H,5,10-12H2,1-4H3
• InChIKey: GJKOATFLAIEVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)[(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)[(5-ethylpyridin-2-yl)methyl]methylamine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)[(5-ethylpyridin-2-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8404705
• LogD (pH = 7.4): 2.2321787
• Log P: 3.3151834
• 摩尔折射率: 91.609 cm^3
• 极化性: 35.388912 Å^3
• 极化表面积: 19.37 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: 2.79
• LOG S: -1.49
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7