6-[(diethylamino)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 698259
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCc1c[nH]cn1)CC
• InChI: InChI=1S/C17H23N7O/c1-3-23(4-2)10-13-7-20-16-15(9-22-24(16)11-13)17(25)19-6-5-14-8-18-12-21-14/h7-9,11-12H,3-6,10H2,1-2H3,(H,18,21)(H,19,25)
• InChIKey: RZYAMVYONLRRAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.61505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.30705
• LogD (pH = 7.4): -0.80957353
• Log P: 0.30678937
• 摩尔折射率: 107.5332 cm^3
• 极化性: 36.065403 Å^3
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.17
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 8