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

• ChemBase编号: 506689
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12c(C(=O)Nc3c(nccc3)O)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cccnc1O)CC
• InChI: InChI=1S/C17H20N6O2/c1-3-22(4-2)10-12-8-19-15-13(9-20-23(15)11-12)16(24)21-14-6-5-7-18-17(14)25/h5-9,11H,3-4,10H2,1-2H3,(H,18,25)(H,21,24)
• InChIKey: GLOCTFGUIKZLMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1160965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3512924
• LogD (pH = 7.4): 0.4084858
• Log P: 1.3391135
• 摩尔折射率: 107.4845 cm^3
• 极化性: 35.469074 Å^3
• 极化表面积: 95.65 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: 2
• Log P: -0.82
• LOG S: -2.29
• 极化表面积: 95.65 Å^2
• 可自由旋转的化学键: 6