2,3-dimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}quinoxaline-6-carboxamide

• ChemBase编号: 629726
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c12n(ncc1CNC(=O)c1cc3nc(c(nc3cc1)C)C)cccn2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H16N6O/c1-11-12(2)23-16-8-13(4-5-15(16)22-11)18(25)20-9-14-10-21-24-7-3-6-19-17(14)24/h3-8,10H,9H2,1-2H3,(H,20,25)
• InChIKey: ALXJPMUTQJTXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.575807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0402395
• LogD (pH = 7.4): 1.0403337
• Log P: 1.0403349
• 摩尔折射率: 102.9367 cm^3
• 极化性: 35.903812 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -3.66
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 3