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

• ChemBase编号: 543984
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1ncc[nH]1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1ncc[nH]1)CC
• InChI: InChI=1S/C16H21N7O/c1-3-22(4-2)10-12-7-19-15-13(8-21-23(15)11-12)16(24)20-9-14-17-5-6-18-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18)(H,20,24)
• InChIKey: NKFRVDBGVFFYHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.355331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3965573
• LogD (pH = 7.4): -1.0278808
• Log P: 0.061471205
• 摩尔折射率: 102.683 cm^3
• 极化性: 34.228195 Å^3
• 极化表面积: 91.21 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: 2
• Log P: 0.47
• LOG S: -1.99
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 7