N-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-N-(pyridin-4-ylmethyl)cyclopropanamine

• ChemBase编号: 497400
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(CN(C2CC2)Cc2ccncc2)c(cc(c(c1)OC)SC)OC
• Canonical SMILES: COc1cc(SC)c(cc1CN(C1CC1)Cc1ccncc1)OC
• InChI: InChI=1S/C19H24N2O2S/c1-22-17-11-19(24-3)18(23-2)10-15(17)13-21(16-4-5-16)12-14-6-8-20-9-7-14/h6-11,16H,4-5,12-13H2,1-3H3
• InChIKey: LEWWAGDWQGZASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-N-(pyridin-4-ylmethyl)cyclopropanamine
• IUPAC传统名: N-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-N-(pyridin-4-ylmethyl)cyclopropanamine
• 别名: N-[2,5-dimethoxy-4-(methylthio)benzyl]-N-(pyridin-4-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4392891
• LogD (pH = 7.4): 2.9632595
• Log P: 3.1998825
• 摩尔折射率: 99.9529 cm^3
• 极化性: 38.951107 Å^3
• 极化表面积: 34.59 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: 3.12
• LOG S: -2.07
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 8