{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 750378
• 分子式: C13H18N4S2
• 平均质量: 294.43882
• 单一同位素质量: 294.0972886
• SMILES: c1(nccs1)C(N(Cc1cnc(nc1)SCC)C)C
• Canonical SMILES: CCSc1ncc(cn1)CN(C(c1nccs1)C)C
• InChI: InChI=1S/C13H18N4S2/c1-4-18-13-15-7-11(8-16-13)9-17(3)10(2)12-14-5-6-19-12/h5-8,10H,4,9H2,1-3H3
• InChIKey: OVZNRMNEKLLXBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[2-(ethylthio)pyrimidin-5-yl]methyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8414114
• LogD (pH = 7.4): 2.5527503
• Log P: 2.576362
• 摩尔折射率: 82.4096 cm^3
• 极化性: 31.55745 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.77
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6