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

• ChemBase编号: 738253
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(C(=O)Nc3cnccc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cccnc1)CC
• InChI: InChI=1S/C17H20N6O/c1-3-22(4-2)11-13-8-19-16-15(10-20-23(16)12-13)17(24)21-14-6-5-7-18-9-14/h5-10,12H,3-4,11H2,1-2H3,(H,21,24)
• InChIKey: ZIXFEFDKUYRSHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.287475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6699042
• LogD (pH = 7.4): 0.11763658
• Log P: 1.1821977
• 摩尔折射率: 105.1901 cm^3
• 极化性: 34.84249 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.71
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6