{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 525757
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(cn(nc1)C)CN(Cc1cnc(nc1)SCc1ccccc1)CC
• Canonical SMILES: CCN(Cc1cnn(c1)C)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C19H23N5S/c1-3-24(14-18-11-22-23(2)12-18)13-17-9-20-19(21-10-17)25-15-16-7-5-4-6-8-16/h4-12H,3,13-15H2,1-2H3
• InChIKey: YQGAAMXAHXJYEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(ethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[2-(benzylthio)pyrimidin-5-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7649295
• LogD (pH = 7.4): 3.2307072
• Log P: 3.4279716
• 摩尔折射率: 116.8963 cm^3
• 极化性: 40.108494 Å^3
• 极化表面积: 46.84 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: 2.9
• LOG S: -3.25
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8