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

• ChemBase编号: 731370
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(C(=O)Nc3c(nc(cc3C)C)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1c(C)cc(nc1C)C)CC
• InChI: InChI=1S/C20H26N6O/c1-6-25(7-2)11-16-9-21-19-17(10-22-26(19)12-16)20(27)24-18-13(3)8-14(4)23-15(18)5/h8-10,12H,6-7,11H2,1-5H3,(H,24,27)
• InChIKey: RHYGLVJDEUTKQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.729278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.036471
• LogD (pH = 7.4): 0.81102526
• Log P: 1.9583594
• 摩尔折射率: 119.4143 cm^3
• 极化性: 40.134026 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: 1.19
• LOG S: -2.89
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6