6-[(diethylamino)methyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 336968
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12c(C(=O)Nc3c4n(cnn4)ccc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cccn2c1nnc2)CC
• InChI: InChI=1S/C18H20N8O/c1-3-24(4-2)10-13-8-19-16-14(9-21-26(16)11-13)18(27)22-15-6-5-7-25-12-20-23-17(15)25/h5-9,11-12H,3-4,10H2,1-2H3,(H,22,27)
• InChIKey: GRZCEUIKMATYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[1,2,4]triazolo[4,3-a]pyridin-8-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.226349
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5989451
• LogD (pH = 7.4): -0.8389128
• Log P: 0.098893374
• 摩尔折射率: 117.4416 cm^3
• 极化性: 37.840656 Å^3
• 极化表面积: 92.72 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: 6
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.52
• 极化表面积: 92.72 Å^2
• 可自由旋转的化学键: 6