[(3-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 312160
• 分子式: C12H14N2S
• 平均质量: 218.31796
• 单一同位素质量: 218.08776946
• SMILES: c1(c(ccs1)C)CNCc1ccncc1
• Canonical SMILES: Cc1ccsc1CNCc1ccncc1
• InChI: InChI=1S/C12H14N2S/c1-10-4-7-15-12(10)9-14-8-11-2-5-13-6-3-11/h2-7,14H,8-9H2,1H3
• InChIKey: LPLNPFBAAFFLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(3-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-(3-methyl-2-thienyl)-N-(4-pyridinylmethyl)methanamine

登记号

• CAS号: 893598-44-2
• MDL号: MFCD07406722

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.37689424
• LogD (pH = 7.4): 1.2794315
• Log P: 2.464698
• 摩尔折射率: 63.6928 cm^3
• 极化性: 24.637922 Å^3
• 极化表面积: 24.92 Å^2