6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 390690
• 分子式: C16H12N4O2
• 平均质量: 292.29208
• 单一同位素质量: 292.09602564
• SMILES: c12c(ccn1C)c(c1cc3[nH]c(=O)c(=O)[nH]c3cc1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C16H12N4O2/c1-20-7-5-11-10(4-6-17-14(11)20)9-2-3-12-13(8-9)19-16(22)15(21)18-12/h2-8H,1H3,(H,18,21)(H,19,22)
• InChIKey: HCFKLCJKVXLUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.172133
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7222133
• LogD (pH = 7.4): 1.7499851
• Log P: 1.7510594
• 摩尔折射率: 83.8503 cm^3
• 极化性: 32.027084 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.09
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 1