({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(ethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 826092
• 分子式: C16H23N3S
• 平均质量: 289.43892
• 单一同位素质量: 289.16126875
• SMILES: c1(cc(sc1)CN(Cc1cnccc1)CC)CN(C)C
• Canonical SMILES: CCN(Cc1scc(c1)CN(C)C)Cc1cccnc1
• InChI: InChI=1S/C16H23N3S/c1-4-19(11-14-6-5-7-17-9-14)12-16-8-15(13-20-16)10-18(2)3/h5-9,13H,4,10-12H2,1-3H3
• InChIKey: XNOFLWJVBWSAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(ethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(ethyl)(pyridin-3-ylmethyl)amine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)ethyl(pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4999824
• LogD (pH = 7.4): 0.99575245
• Log P: 2.6325293
• 摩尔折射率: 87.2376 cm^3
• 极化性: 33.622337 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: 2.33
• LOG S: -0.99
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7