N-{[2-(diethylamino)pyridin-3-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 477296
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12n(nc(c1)C(=O)NCc1c(nccc1)N(CC)CC)c(cc(n2)C)C
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1nn2c(c1)nc(cc2C)C)CC
• InChI: InChI=1S/C19H24N6O/c1-5-24(6-2)18-15(8-7-9-20-18)12-21-19(26)16-11-17-22-13(3)10-14(4)25(17)23-16/h7-11H,5-6,12H2,1-4H3,(H,21,26)
• InChIKey: INSLHFLETPMTIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.851944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6651806
• LogD (pH = 7.4): 2.342274
• Log P: 2.366989
• 摩尔折射率: 113.8129 cm^3
• 极化性: 37.800964 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: 2.21
• LOG S: -3.66
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6