6-[(diethylamino)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 671964
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1cn(nc1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cnn(c1)C)CC
• InChI: InChI=1S/C17H23N7O/c1-4-23(5-2)11-14-7-18-16-15(9-21-24(16)12-14)17(25)19-6-13-8-20-22(3)10-13/h7-10,12H,4-6,11H2,1-3H3,(H,19,25)
• InChIKey: PSTGDMLGLNRROG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[(1-methylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6602125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2901797
• LogD (pH = 7.4): -0.52969515
• Log P: 0.5346348
• 摩尔折射率: 119.3046 cm^3
• 极化性: 35.977955 Å^3
• 极化表面积: 80.35 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.51
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 7