{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 615508
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN(Cc1nccnc1)C
• Canonical SMILES: COc1cc(SC)c(cc1CN(Cc1cnccn1)C)OC
• InChI: InChI=1S/C16H21N3O2S/c1-19(11-13-9-17-5-6-18-13)10-12-7-15(21-3)16(22-4)8-14(12)20-2/h5-9H,10-11H2,1-4H3
• InChIKey: YEURXERCBDTWEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[2,5-dimethoxy-4-(methylthio)phenyl]-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1359568
• LogD (pH = 7.4): 1.5878539
• Log P: 1.5981174
• 摩尔折射率: 90.0626 cm^3
• 极化性: 35.097645 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.02
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7