5-ethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 680723
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: c1(n2c(nc(c1)CC)ccn2)NC(c1cn(nc1)C)C
• Canonical SMILES: CCc1cc(NC(c2cnn(c2)C)C)n2c(n1)ccn2
• InChI: InChI=1S/C14H18N6/c1-4-12-7-14(20-13(18-12)5-6-15-20)17-10(2)11-8-16-19(3)9-11/h5-10,17H,4H2,1-3H3
• InChIKey: OVSKNZXUQZXVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[1-(1-methylpyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.615732
• LogD (pH = 7.4): 1.6158544
• Log P: 1.6158559
• 摩尔折射率: 100.3739 cm^3
• 极化性: 28.972216 Å^3
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.44
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4