{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase编号: 585678
• 分子式: C14H21N5S
• 平均质量: 291.41504
• 单一同位素质量: 291.1517667
• SMILES: c1(ncc(cn1)CN(CCCn1nccc1)C)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN(CCCn1cccn1)C
• InChI: InChI=1S/C14H21N5S/c1-3-20-14-15-10-13(11-16-14)12-18(2)7-5-9-19-8-4-6-17-19/h4,6,8,10-11H,3,5,7,9,12H2,1-2H3
• InChIKey: UUWJFPSKGBFTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[3-(pyrazol-1-yl)propyl]amine
• 别名: N-{[2-(ethylthio)pyrimidin-5-yl]methyl}-N-methyl-3-(1H-pyrazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.79667825
• LogD (pH = 7.4): 0.97758985
• Log P: 1.840706
• 摩尔折射率: 96.6255 cm^3
• 极化性: 32.350258 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: 1.78
• LOG S: -1.84
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8