6-[(diethylamino)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 838026
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: c12c(C(=O)NC3CC(NC(C3)(C)C)(C)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CC(C)(C)NC(C1)(C)C)CC
• InChI: InChI=1S/C21H34N6O/c1-7-26(8-2)13-15-11-22-18-17(12-23-27(18)14-15)19(28)24-16-9-20(3,4)25-21(5,6)10-16/h11-12,14,16,25H,7-10,13H2,1-6H3,(H,24,28)
• InChIKey: MAVDHMUOJPWBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.897164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.636685
• LogD (pH = 7.4): -2.439786
• Log P: 1.4203632
• 摩尔折射率: 124.059 cm^3
• 极化性: 43.330803 Å^3
• 极化表面积: 74.56 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: 3.19
• LOG S: -4.74
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 6