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

• ChemBase编号: 510639
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1nccs1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1nccs1)CC
• InChI: InChI=1S/C16H20N6OS/c1-3-21(4-2)10-12-7-18-15-13(8-20-22(15)11-12)16(23)19-9-14-17-5-6-24-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,23)
• InChIKey: QROYWBKVABBTMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.95
• LOG S: -3.38
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.9861956
• LogD (pH = 7.4): -0.22559799
• Log P: 0.83873403
• 摩尔折射率: 104.9366 cm^3
• 极化性: 35.20719 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.491096
• 质子受体: 5
• 质子供体: 1