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

• ChemBase编号: 617953
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(C(=O)Nc3cc4c(cc3)COC4)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc2c(c1)COC2)CC
• InChI: InChI=1S/C20H23N5O2/c1-3-24(4-2)10-14-8-21-19-18(9-22-25(19)11-14)20(26)23-17-6-5-15-12-27-13-16(15)7-17/h5-9,11H,3-4,10,12-13H2,1-2H3,(H,23,26)
• InChIKey: LHODUBLJEMVYPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.500327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79769546
• LogD (pH = 7.4): 0.9627048
• Log P: 2.026874
• 摩尔折射率: 117.4687 cm^3
• 极化性: 39.37404 Å^3
• 极化表面积: 71.76 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: 0.4
• LOG S: -2.21
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6