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

• ChemBase编号: 793112
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12c(C(=O)Nc3c4c(cncc4)ccc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cccc2c1ccnc2)CC
• InChI: InChI=1S/C21H22N6O/c1-3-26(4-2)13-15-10-23-20-18(12-24-27(20)14-15)21(28)25-19-7-5-6-16-11-22-9-8-17(16)19/h5-12,14H,3-4,13H2,1-2H3,(H,25,28)
• InChIKey: YBKPSZBSLOVJPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.167101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71311975
• LogD (pH = 7.4): 1.106649
• Log P: 2.1716745
• 摩尔折射率: 121.6403 cm^3
• 极化性: 42.358128 Å^3
• 极化表面积: 75.42 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: 1
• Log P: 0.51
• LOG S: -3.48
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6