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

• ChemBase编号: 601295
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c12c(C(=O)Nc3cc4c([nH]cc4)cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc2c(c1)cc[nH]2)CC
• InChI: InChI=1S/C20H22N6O/c1-3-25(4-2)12-14-10-22-19-17(11-23-26(19)13-14)20(27)24-16-5-6-18-15(9-16)7-8-21-18/h5-11,13,21H,3-4,12H2,1-2H3,(H,24,27)
• InChIKey: GHHGHLBSXQLKMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.313473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32593462
• LogD (pH = 7.4): 1.4344488
• Log P: 2.4986322
• 摩尔折射率: 118.4335 cm^3
• 极化性: 40.946384 Å^3
• 极化表面积: 78.32 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: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -3.55
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 6