{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}[(4-fluorophenyl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 484290
• 分子式: C17H20FN3S
• 平均质量: 317.4242032
• 单一同位素质量: 317.13619688
• SMILES: c1(ncc(CN(Cc2ccc(F)cc2)CC=C)cn1)SCC
• Canonical SMILES: C=CCN(Cc1ccc(cc1)F)Cc1cnc(nc1)SCC
• InChI: InChI=1S/C17H20FN3S/c1-3-9-21(12-14-5-7-16(18)8-6-14)13-15-10-19-17(20-11-15)22-4-2/h3,5-8,10-11H,1,4,9,12-13H2,2H3
• InChIKey: ZNNQHKJDRUGEAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}[(4-fluorophenyl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}[(4-fluorophenyl)methyl]prop-2-en-1-ylamine
• 别名: N-{[2-(ethylthio)pyrimidin-5-yl]methyl}-N-(4-fluorobenzyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5904436
• LogD (pH = 7.4): 3.9886653
• Log P: 4.14959
• 摩尔折射率: 92.7594 cm^3
• 极化性: 35.02788 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.87
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 8