6-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 739815
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2[nH]c(=O)c(=O)[nH]c2cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc3c(c2)[nH]c(=O)c(=O)[nH]3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H15N5O3/c23-6-5-18-14-8-11(10-3-4-19-15(10)22-14)9-1-2-12-13(7-9)21-17(25)16(24)20-12/h1-4,7-8,23H,5-6H2,(H,20,24)(H,21,25)(H2,18,19,22)
• InChIKey: OETBRCZRIAGVKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.170189
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 0.2553221
• LogD (pH = 7.4): 0.88346654
• Log P: 0.90451705
• 摩尔折射率: 95.7532 cm^3
• 极化性: 35.70388 Å^3
• 极化表面积: 119.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 5
• Log P: 0.41
• LOG S: -2.01
• 极化表面积: 126.66 Å^2
• 可自由旋转的化学键: 4