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

• ChemBase编号: 672860
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1cocc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cocc1)CC
• InChI: InChI=1S/C17H21N5O2/c1-3-21(4-2)10-14-8-18-16-15(9-20-22(16)11-14)17(23)19-7-13-5-6-24-12-13/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,19,23)
• InChIKey: BQBAUAOHYREORX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.651262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5777136
• LogD (pH = 7.4): 0.18269132
• Log P: 1.2470202
• 摩尔折射率: 102.9146 cm^3
• 极化性: 34.274563 Å^3
• 极化表面积: 75.67 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: 2.17
• LOG S: -3.44
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 7