N-[(2S,4R,6S)-2-(2-phenylethyl)-6-{pyrazolo[1,5-a]pyrimidin-3-yl}oxan-4-yl]acetamide

• ChemBase编号: 718558
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c2n(nc1)cccn2)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@@H](C1)c1cnn2c1nccc2
• InChI: InChI=1S/C21H24N4O2/c1-15(26)24-17-12-18(9-8-16-6-3-2-4-7-16)27-20(13-17)19-14-23-25-11-5-10-22-21(19)25/h2-7,10-11,14,17-18,20H,8-9,12-13H2,1H3,(H,24,26)/t17-,18+,20+/m1/s1
• InChIKey: HZPGCNYCYDPTDJ-HBFSDRIKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-(2-phenylethyl)-6-{pyrazolo[1,5-a]pyrimidin-3-yl}oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(2-phenylethyl)-6-{pyrazolo[1,5-a]pyrimidin-3-yl}oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-(2-phenylethyl)-6-pyrazolo[1,5-a]pyrimidin-3-yltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.410134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1359966
• LogD (pH = 7.4): 2.1360106
• Log P: 2.136011
• 摩尔折射率: 113.4753 cm^3
• 极化性: 39.645885 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.06
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5