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

• ChemBase编号: 643284
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12c(C(=O)Nc3cc(c(cc3)OC)OC)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C20H25N5O3/c1-5-24(6-2)12-14-10-21-19-16(11-22-25(19)13-14)20(26)23-15-7-8-17(27-3)18(9-15)28-4/h7-11,13H,5-6,12H2,1-4H3,(H,23,26)
• InChIKey: LMPNQPVOECHGDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.383483
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7400403
• LogD (pH = 7.4): 1.0203503
• Log P: 2.0845275
• 摩尔折射率: 120.2734 cm^3
• 极化性: 40.78447 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.67
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 8