[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[3-(methylsulfanyl)propyl]amine

• ChemBase编号: 525711
• 分子式: C12H22N2S2
• 平均质量: 258.44648
• 单一同位素质量: 258.12244071
• SMILES: c1(nc(sc1C)C)C(N(CCCSC)C)C
• Canonical SMILES: CSCCCN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C12H22N2S2/c1-9(14(4)7-6-8-15-5)12-10(2)16-11(3)13-12/h9H,6-8H2,1-5H3
• InChIKey: WJQLSVRBOKTMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[3-(methylsulfanyl)propyl]amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[3-(methylsulfanyl)propyl]amine
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(methylthio)propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6676133
• LogD (pH = 7.4): 2.4105954
• Log P: 3.0008333
• 摩尔折射率: 75.1151 cm^3
• 极化性: 29.095047 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.46
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6