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

• ChemBase编号: 717208
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12c(C(=O)Nc3cc(c(cc3)OC)O)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc(c(c1)O)OC)CC
• InChI: InChI=1S/C19H23N5O3/c1-4-23(5-2)11-13-9-20-18-15(10-21-24(18)12-13)19(26)22-14-6-7-17(27-3)16(25)8-14/h6-10,12,25H,4-5,11H2,1-3H3,(H,22,26)
• InChIKey: DZVLRRIFDMPBRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6625395
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.88506734
• LogD (pH = 7.4): 0.87313956
• Log P: 1.74754
• 摩尔折射率: 115.7911 cm^3
• 极化性: 38.87623 Å^3
• 极化表面积: 91.99 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: 6
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.34
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 7