6-[(diethylamino)methyl]-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 677306
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(C(=O)Nc3cc4C(=O)OCc4cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc2c(c1)C(=O)OC2)CC
• InChI: InChI=1S/C20H21N5O3/c1-3-24(4-2)10-13-8-21-18-17(9-22-25(18)11-13)19(26)23-15-6-5-14-12-28-20(27)16(14)7-15/h5-9,11H,3-4,10,12H2,1-2H3,(H,23,26)
• InChIKey: XQPARKXZBCONBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(3-oxo-1H-2-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.824621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8699675
• LogD (pH = 7.4): 0.8902734
• Log P: 1.9545743
• 摩尔折射率: 117.9269 cm^3
• 极化性: 39.442627 Å^3
• 极化表面积: 88.83 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: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.18
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6