3-oxo-N-[1-(pyrazin-2-yl)piperidin-3-yl]-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 518460
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C18H18N6O2/c25-17(16-18(26)23-14-6-2-1-5-13(14)22-16)21-12-4-3-9-24(11-12)15-10-19-7-8-20-15/h1-2,5-8,10,12H,3-4,9,11H2,(H,21,25)(H,23,26)
• InChIKey: QPEIAMKCBIWCAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-[1-(pyrazin-2-yl)piperidin-3-yl]-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: 3-oxo-N-[1-(pyrazin-2-yl)piperidin-3-yl]-4H-quinoxaline-2-carboxamide
• 别名: 3-oxo-N-(1-pyrazin-2-ylpiperidin-3-yl)-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.981766
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1396135
• LogD (pH = 7.4): 1.1396157
• Log P: 1.1397249
• 摩尔折射率: 99.1969 cm^3
• 极化性: 35.691128 Å^3
• 极化表面积: 99.58 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: 2
• Log P: 0.72
• LOG S: -2.37
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 3