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

• ChemBase编号: 836028
• 分子式: C13H19N5S
• 平均质量: 277.38846
• 单一同位素质量: 277.13611663
• SMILES: c1(cn(nc1)CC)CN(Cc1cnc(nc1)SC)C
• Canonical SMILES: CSc1ncc(cn1)CN(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C13H19N5S/c1-4-18-10-12(7-16-18)9-17(2)8-11-5-14-13(19-3)15-6-11/h5-7,10H,4,8-9H2,1-3H3
• InChIKey: HYASOFCMVQFCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl](methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl](methyl){[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-methyl-N-{[2-(methylthio)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39506498
• LogD (pH = 7.4): 1.6883227
• Log P: 1.8072765
• 摩尔折射率: 92.2345 cm^3
• 极化性: 30.50384 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.17
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6