(5S)-5-[7-oxo-2-(4-phenylpiperazin-1-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-one

• ChemBase编号: 661072
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n12c(nc(n1)N1CCN(CC1)c1ccccc1)[nH]c(cc2=O)[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)c1cc(=O)n2c([nH]1)nc(n2)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H21N7O2/c27-16-7-6-14(20-16)15-12-17(28)26-18(21-15)22-19(23-26)25-10-8-24(9-11-25)13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,20,27)(H,21,22,23)/t14-/m0/s1
• InChIKey: HETDZGRQYNYWTH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[7-oxo-2-(4-phenylpiperazin-1-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[7-oxo-2-(4-phenylpiperazin-1-yl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-one
• 别名: 5-[(2S)-5-oxopyrrolidin-2-yl]-2-(4-phenylpiperazin-1-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.379626
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6915417
• LogD (pH = 7.4): 1.6925234
• Log P: 1.6929731
• 摩尔折射率: 108.1738 cm^3
• 极化性: 38.40439 Å^3
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.56
• LOG S: -1.94
• 极化表面积: 98.63 Å^2
• 可自由旋转的化学键: 3