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

• ChemBase编号: 559452
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12c(C(=O)Nc3cc4nc[nH]c4cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc2c(c1)nc[nH]2)CC
• InChI: InChI=1S/C19H21N7O/c1-3-25(4-2)10-13-8-20-18-15(9-23-26(18)11-13)19(27)24-14-5-6-16-17(7-14)22-12-21-16/h5-9,11-12H,3-4,10H2,1-2H3,(H,21,22)(H,24,27)
• InChIKey: DWYQZQIGKOVHEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.781917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5099756
• LogD (pH = 7.4): 0.61300373
• Log P: 1.6861283
• 摩尔折射率: 116.2575 cm^3
• 极化性: 40.05176 Å^3
• 极化表面积: 91.21 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: 2
• Log P: -0.06
• LOG S: -4.22
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 6