6-[(diethylamino)methyl]-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 769290
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12c(C(=O)Nc3cc4c(NC(=O)C4)cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc2c(c1)CC(=O)N2)CC
• InChI: InChI=1S/C20H22N6O2/c1-3-25(4-2)11-13-9-21-19-16(10-22-26(19)12-13)20(28)23-15-5-6-17-14(7-15)8-18(27)24-17/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: RNKKQEPHQPEZDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.771082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.325897
• LogD (pH = 7.4): 0.43451333
• Log P: 1.4986745
• 摩尔折射率: 120.8739 cm^3
• 极化性: 39.89578 Å^3
• 极化表面积: 91.63 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: -0.69
• LOG S: -2.68
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 6