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

• ChemBase编号: 460956
• 分子式: C15H24N6O3S
• 平均质量: 368.45446
• 单一同位素质量: 368.16305966
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCS(=O)(=O)NC)CC
• InChI: InChI=1S/C15H24N6O3S/c1-4-20(5-2)10-12-8-18-14-13(9-19-21(14)11-12)15(22)17-6-7-25(23,24)16-3/h8-9,11,16H,4-7,10H2,1-3H3,(H,17,22)
• InChIKey: JMGLKIVEIFVCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[2-(methylsulfamoyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[2-(methylsulfamoyl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-{2-[(methylamino)sulfonyl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.657952
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7733402
• LogD (pH = 7.4): -2.012953
• Log P: -0.9486075
• 摩尔折射率: 106.907 cm^3
• 极化性: 36.87711 Å^3
• 极化表面积: 108.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.25
• 极化表面积: 108.7 Å^2
• 可自由旋转的化学键: 8