[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 312195
• 分子式: C12H14N2S
• 平均质量: 218.31796
• 单一同位素质量: 218.08776946
• SMILES: c1(c(ccs1)C)CNCc1ncccc1
• Canonical SMILES: Cc1ccsc1CNCc1ccccn1
• InChI: InChI=1S/C12H14N2S/c1-10-5-7-15-12(10)9-13-8-11-4-2-3-6-14-11/h2-7,13H,8-9H2,1H3
• InChIKey: OHMXZQHFVOIBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: [(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: 1-(3-methyl-2-thienyl)-N-(2-pyridinylmethyl)methanamine

登记号

• CAS号: 880812-31-7
• MDL号: MFCD07408589

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3840311
• LogD (pH = 7.4): 2.0720506
• Log P: 2.54617
• 摩尔折射率: 63.1706 cm^3
• 极化性: 24.639025 Å^3
• 极化表面积: 24.92 Å^2