(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 312222
• 分子式: C11H12N2S
• 平均质量: 204.29138
• 单一同位素质量: 204.07211939
• SMILES: c1(cscc1)CNCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNCc1cscc1
• InChI: InChI=1S/C11H12N2S/c1-2-10(6-12-4-1)7-13-8-11-3-5-14-9-11/h1-6,9,13H,7-8H2
• InChIKey: ULSFSZFNGXBRHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (pyridin-3-ylmethyl)(3-thienylmethyl)amine

登记号

• CAS号: 892592-60-8
• MDL号: MFCD07411595

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.92322725
• LogD (pH = 7.4): 0.7762506
• Log P: 1.8188373
• 摩尔折射率: 58.8675 cm^3
• 极化性: 22.876743 Å^3
• 极化表面积: 24.92 Å^2