{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}[(2-fluorophenyl)methyl](2-methoxyethyl)amine

• ChemBase编号: 351454
• 分子式: C17H22FN3OS
• 平均质量: 335.4394832
• 单一同位素质量: 335.14676156
• SMILES: c1(ncc(CN(Cc2c(F)cccc2)CCOC)cn1)SCC
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1cnc(nc1)SCC
• InChI: InChI=1S/C17H22FN3OS/c1-3-23-17-19-10-14(11-20-17)12-21(8-9-22-2)13-15-6-4-5-7-16(15)18/h4-7,10-11H,3,8-9,12-13H2,1-2H3
• InChIKey: DYVRELMPCNFWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}[(2-fluorophenyl)methyl](2-methoxyethyl)amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}[(2-fluorophenyl)methyl](2-methoxyethyl)amine
• 别名: N-{[2-(ethylthio)pyrimidin-5-yl]methyl}-N-(2-fluorobenzyl)-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3288198
• LogD (pH = 7.4): 3.3195736
• Log P: 3.3713648
• 摩尔折射率: 94.6402 cm^3
• 极化性: 35.965424 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.39
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 9