2-(4-phenylpiperidin-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide

• ChemBase编号: 613840
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12n(ncc1CNC(=O)CN1CCC(CC1)c1ccccc1)cccn2
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C20H23N5O/c26-19(22-13-18-14-23-25-10-4-9-21-20(18)25)15-24-11-7-17(8-12-24)16-5-2-1-3-6-16/h1-6,9-10,14,17H,7-8,11-13,15H2,(H,22,26)
• InChIKey: NHZQBVYMNMSQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylpiperidin-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(4-phenylpiperidin-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}acetamide
• 别名: 2-(4-phenyl-1-piperidinyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.05847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.267911
• LogD (pH = 7.4): 1.3844272
• Log P: 1.7602754
• 摩尔折射率: 111.9054 cm^3
• 极化性: 38.638386 Å^3
• 极化表面积: 62.53 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: -2.95
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5