6-[(diethylamino)methyl]-N-[(6-methylpyridin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 458035
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cccc(n1)C)CC
• InChI: InChI=1S/C19H24N6O/c1-4-24(5-2)12-15-9-20-18-17(11-22-25(18)13-15)19(26)21-10-16-8-6-7-14(3)23-16/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,21,26)
• InChIKey: JADWJOXQRNKAGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6384115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8091371
• LogD (pH = 7.4): 0.036411162
• Log P: 1.1019444
• 摩尔折射率: 112.3136 cm^3
• 极化性: 38.260265 Å^3
• 极化表面积: 75.42 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: 1.98
• LOG S: -2.16
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7