3-(3-hydroxy-3-methylbutyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide

• ChemBase编号: 623162
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12n(ncc1CNC(=O)c1cc(CCC(O)(C)C)ccc1)cccn2
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C19H22N4O2/c1-19(2,25)8-7-14-5-3-6-15(11-14)18(24)21-12-16-13-22-23-10-4-9-20-17(16)23/h3-6,9-11,13,25H,7-8,12H2,1-2H3,(H,21,24)
• InChIKey: XQXWCZTXCXORQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.71195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1147752
• LogD (pH = 7.4): 2.1147935
• Log P: 2.1147938
• 摩尔折射率: 107.5902 cm^3
• 极化性: 36.40261 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.86
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6