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

• ChemBase编号: 345574
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1noc(c1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1noc(c1)C)CC
• InChI: InChI=1S/C17H22N6O2/c1-4-22(5-2)10-13-7-18-16-15(9-20-23(16)11-13)17(24)19-8-14-6-12(3)25-21-14/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,19,24)
• InChIKey: DFXJJAGPASFVNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.516509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0723817
• LogD (pH = 7.4): -0.31197608
• Log P: 0.75235337
• 摩尔折射率: 106.4707 cm^3
• 极化性: 35.17802 Å^3
• 极化表面积: 88.56 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.83
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 7