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

• ChemBase编号: 529370
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(C(=O)Nc3c(O)cccc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccccc1O)CC
• InChI: InChI=1S/C18H21N5O2/c1-3-22(4-2)11-13-9-19-17-14(10-20-23(17)12-13)18(25)21-15-7-5-6-8-16(15)24/h5-10,12,24H,3-4,11H2,1-2H3,(H,21,25)
• InChIKey: VNUZQBKBVCFWIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.922792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7219845
• LogD (pH = 7.4): 1.021787
• Log P: 1.5667711
• 摩尔折射率: 109.3279 cm^3
• 极化性: 36.347115 Å^3
• 极化表面积: 82.76 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: 2
• Log P: 0.78
• LOG S: -2.34
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 6