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

• ChemBase编号: 315769
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(C(=O)Nc3cc(C(=O)C)ccc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cccc(c1)C(=O)C)CC
• InChI: InChI=1S/C20H23N5O2/c1-4-24(5-2)12-15-10-21-19-18(11-22-25(19)13-15)20(27)23-17-8-6-7-16(9-17)14(3)26/h6-11,13H,4-5,12H2,1-3H3,(H,23,27)
• InChIKey: QGQBTCDSNBRLQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.925316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86703706
• LogD (pH = 7.4): 0.8932766
• Log P: 1.9575176
• 摩尔折射率: 117.7498 cm^3
• 极化性: 39.47347 Å^3
• 极化表面积: 79.6 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: 0.57
• LOG S: -2.35
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 7