N-{[2-(diethylamino)pyridin-3-yl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 567201
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1cnn2c1ncc(c2)C)CC
• InChI: InChI=1S/C18H22N6O/c1-4-23(5-2)16-14(7-6-8-19-16)10-21-18(25)15-11-22-24-12-13(3)9-20-17(15)24/h6-9,11-12H,4-5,10H2,1-3H3,(H,21,25)
• InChIKey: UWQAGHBXBYSMKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.752723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4618174
• LogD (pH = 7.4): 2.1389115
• Log P: 2.1636283
• 摩尔折射率: 109.4849 cm^3
• 极化性: 36.03962 Å^3
• 极化表面积: 75.42 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.14
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6