6-[(diethylamino)methyl]-N-[2-(hydroxymethyl)-6-methylphenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 509053
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(C(=O)Nc3c(CO)cccc3C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1c(C)cccc1CO)CC
• InChI: InChI=1S/C20H25N5O2/c1-4-24(5-2)11-15-9-21-19-17(10-22-25(19)12-15)20(27)23-18-14(3)7-6-8-16(18)13-26/h6-10,12,26H,4-5,11,13H2,1-3H3,(H,23,27)
• InChIKey: DXYJDYUHFRIPCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.522329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6786274
• LogD (pH = 7.4): 1.0817746
• Log P: 2.1459417
• 摩尔折射率: 119.2041 cm^3
• 极化性: 39.958893 Å^3
• 极化表面积: 82.76 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: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.23
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 7