N-[(2-ethoxypyridin-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 567189
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n12c(nc(cc1NCc1c(nccc1)OCC)C)cc(n2)C
• Canonical SMILES: CCOc1ncccc1CNc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C16H19N5O/c1-4-22-16-13(6-5-7-17-16)10-18-14-8-11(2)19-15-9-12(3)20-21(14)15/h5-9,18H,4,10H2,1-3H3
• InChIKey: MJDGJHHBQOEIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(2-ethoxypyridin-3-yl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7771801
• LogD (pH = 7.4): 1.7781644
• Log P: 1.778177
• 摩尔折射率: 96.3847 cm^3
• 极化性: 31.945864 Å^3
• 极化表面积: 64.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.73
• 极化表面积: 64.34 Å^2
• 可自由旋转的化学键: 5