{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(furan-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 442681
• 分子式: C17H19N3OS2
• 平均质量: 345.48226
• 单一同位素质量: 345.09695424
• SMILES: c1(ncc(CN(Cc2cscc2)Cc2occc2)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C17H19N3OS2/c1-2-23-17-18-8-15(9-19-17)11-20(10-14-5-7-22-13-14)12-16-4-3-6-21-16/h3-9,13H,2,10-12H2,1H3
• InChIKey: YGCKXOCAGKWWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(furan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(furan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[2-(ethylthio)pyrimidin-5-yl]-N-(2-furylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5447752
• LogD (pH = 7.4): 3.748185
• Log P: 3.8408003
• 摩尔折射率: 97.4896 cm^3
• 极化性: 37.04302 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.71
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8