N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 845991
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C20H23N5O3/c1-3-24(4-2)11-15-9-21-19-16(10-23-25(19)12-15)20(26)22-8-14-5-6-17-18(7-14)28-13-27-17/h5-7,9-10,12H,3-4,8,11,13H2,1-2H3,(H,22,26)
• InChIKey: UQNFBYUMDRSRMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.761413
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0947258
• LogD (pH = 7.4): 0.6656796
• Log P: 1.7300082
• 摩尔折射率: 116.1681 cm^3
• 极化性: 39.87554 Å^3
• 极化表面积: 80.99 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: 1
• Log P: 2.87
• LOG S: -4.43
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7