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

• ChemBase编号: 754082
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12c(C(=O)Nc3cc(C#N)ccc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cccc(c1)C#N)CC
• InChI: InChI=1S/C19H20N6O/c1-3-24(4-2)12-15-10-21-18-17(11-22-25(18)13-15)19(26)23-16-7-5-6-14(8-16)9-20/h5-8,10-11,13H,3-4,12H2,1-2H3,(H,23,26)
• InChIKey: QVDZFEMEYRXETO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.996205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5685915
• LogD (pH = 7.4): 1.19174
• Log P: 2.2559662
• 摩尔折射率: 113.0686 cm^3
• 极化性: 37.568233 Å^3
• 极化表面积: 86.32 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: 0.88
• LOG S: -2.76
• 极化表面积: 86.32 Å^2
• 可自由旋转的化学键: 6