[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 439239
• 分子式: C17H27N5S
• 平均质量: 333.49478
• 单一同位素质量: 333.19871689
• SMILES: c1(c(nn(c1C)CC)C)C(NCc1cnc(nc1)SCCC)C
• Canonical SMILES: CCCSc1ncc(cn1)CNC(c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C17H27N5S/c1-6-8-23-17-19-10-15(11-20-17)9-18-12(3)16-13(4)21-22(7-2)14(16)5/h10-12,18H,6-9H2,1-5H3
• InChIKey: CKVOOTMUDHAKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(propylthio)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4987079
• LogD (pH = 7.4): 2.232805
• Log P: 2.9472876
• 摩尔折射率: 110.4216 cm^3
• 极化性: 37.713337 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 1.86
• LOG S: -2.22
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 8