6-[(diethylamino)methyl]-N-(4-methylpyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 782029
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12c(C(=O)Nc3c(ccnc3)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cnccc1C)CC
• InChI: InChI=1S/C18H22N6O/c1-4-23(5-2)11-14-8-20-17-15(9-21-24(17)12-14)18(25)22-16-10-19-7-6-13(16)3/h6-10,12H,4-5,11H2,1-3H3,(H,22,25)
• InChIKey: LPPJTRPMUDMKCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.37909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2981533
• LogD (pH = 7.4): 0.6285943
• Log P: 1.6956191
• 摩尔折射率: 110.2313 cm^3
• 极化性: 36.60523 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.21
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6