2-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 449936
• 分子式: C17H13N5O2
• 平均质量: 319.31742
• 单一同位素质量: 319.10692468
• SMILES: c12n(ncc1CNC(=O)c1c3c([nH]c(=O)c1)cccc3)cccn2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H13N5O2/c23-15-8-13(12-4-1-2-5-14(12)21-15)17(24)19-9-11-10-20-22-7-3-6-18-16(11)22/h1-8,10H,9H2,(H,19,24)(H,21,23)
• InChIKey: QXSZYSQUDKGCCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.349946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.909144
• LogD (pH = 7.4): 0.9091622
• Log P: 0.90916294
• 摩尔折射率: 100.3255 cm^3
• 极化性: 32.702858 Å^3
• 极化表面积: 88.39 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: 0.09
• LOG S: -2.92
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 3