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

• ChemBase编号: 641231
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(C(=O)NC(c3ccc(cc3)O)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC(c1ccc(cc1)O)C)CC
• InChI: InChI=1S/C20H25N5O2/c1-4-24(5-2)12-15-10-21-19-18(11-22-25(19)13-15)20(27)23-14(3)16-6-8-17(26)9-7-16/h6-11,13-14,26H,4-5,12H2,1-3H3,(H,23,27)
• InChIKey: YXWZQUMWJAMMFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6038956
• LogD (pH = 7.4): 1.1533117
• Log P: 1.996342
• 摩尔折射率: 116.8009 cm^3
• 极化性: 39.839012 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: 2.62
• LOG S: -3.54
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 7