6-[(diethylamino)methyl]-N-[4-(1H-imidazol-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 411579
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c12c(C(=O)Nc3ccc(n4cncc4)cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc(cc1)n1cncc1)CC
• InChI: InChI=1S/C21H23N7O/c1-3-26(4-2)13-16-11-23-20-19(12-24-28(20)14-16)21(29)25-17-5-7-18(8-6-17)27-10-9-22-15-27/h5-12,14-15H,3-4,13H2,1-2H3,(H,25,29)
• InChIKey: YFJQFSMKYVYGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[4-(1H-imidazol-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[4-(imidazol-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[4-(1H-imidazol-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.007676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1368749
• LogD (pH = 7.4): 1.0663347
• Log P: 2.1630347
• 摩尔折射率: 135.2954 cm^3
• 极化性: 42.820988 Å^3
• 极化表面积: 80.35 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: 0.54
• LOG S: -2.5
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 7