6-[(diethylamino)methyl]-N-(1H-indol-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 670654
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cccc2c1cc[nH]2)CC
• InChI: InChI=1S/C21H24N6O/c1-3-26(4-2)13-15-10-23-20-18(12-25-27(20)14-15)21(28)24-11-16-6-5-7-19-17(16)8-9-22-19/h5-10,12,14,22H,3-4,11,13H2,1-2H3,(H,24,28)
• InChIKey: AZTBTDSGDSWHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(1H-indol-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(1H-indol-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(1H-indol-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.724191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6191973
• LogD (pH = 7.4): 1.1412079
• Log P: 2.2055368
• 摩尔折射率: 121.4877 cm^3
• 极化性: 42.600727 Å^3
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -5.56
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 7