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

• ChemBase编号: 653455
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(ncc(CN(Cc2c(OC)cccc2)Cc2cnccc2)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN(Cc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C21H24N4OS/c1-3-27-21-23-12-18(13-24-21)15-25(14-17-7-6-10-22-11-17)16-19-8-4-5-9-20(19)26-2/h4-13H,3,14-16H2,1-2H3
• InChIKey: HOEBAHXFYHEOJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6964514
• LogD (pH = 7.4): 3.585645
• Log P: 3.624768
• 摩尔折射率: 112.2992 cm^3
• 极化性: 43.158325 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.32
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 9