{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}(methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 441570
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN(C(Cc1nccnc1)C)C
• Canonical SMILES: COc1cc(SC)c(cc1CN(C(Cc1cnccn1)C)C)OC
• InChI: InChI=1S/C18H25N3O2S/c1-13(8-15-11-19-6-7-20-15)21(2)12-14-9-17(23-4)18(24-5)10-16(14)22-3/h6-7,9-11,13H,8,12H2,1-5H3
• InChIKey: SVQYJGMCLBKJNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25882113
• LogD (pH = 7.4): 1.5097066
• Log P: 2.2517052
• 摩尔折射率: 99.1808 cm^3
• 极化性: 38.707184 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.71
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8