({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(ethyl)[2-(phenylsulfanyl)ethyl]amine

• ChemBase编号: 494865
• 分子式: C19H24N4S
• 平均质量: 340.48566
• 单一同位素质量: 340.17216779
• SMILES: c12n(ncc1CN(CCSc1ccccc1)CC)c(cc(n2)C)C
• Canonical SMILES: CCN(Cc1cnn2c1nc(C)cc2C)CCSc1ccccc1
• InChI: InChI=1S/C19H24N4S/c1-4-22(10-11-24-18-8-6-5-7-9-18)14-17-13-20-23-16(3)12-15(2)21-19(17)23/h5-9,12-13H,4,10-11,14H2,1-3H3
• InChIKey: PZQAVHDUUYBGFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(ethyl)[2-(phenylsulfanyl)ethyl]amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(ethyl)[2-(phenylsulfanyl)ethyl]amine
• 别名: N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-ethyl-2-(phenylthio)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88754404
• LogD (pH = 7.4): 2.659813
• Log P: 3.4523613
• 摩尔折射率: 113.8572 cm^3
• 极化性: 39.300076 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.15
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 7