6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 459195
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2[nH]c(=O)c(=O)[nH]c2cc1)NC1CCCC1
• Canonical SMILES: O=c1[nH]c2ccc(cc2[nH]c1=O)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H19N5O2/c26-19-20(27)24-16-9-11(5-6-15(16)23-19)14-10-17(22-12-3-1-2-4-12)25-18-13(14)7-8-21-18/h5-10,12H,1-4H2,(H,23,26)(H,24,27)(H2,21,22,25)
• InChIKey: XFKNPTFLPXIUGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.170188
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.3079438
• LogD (pH = 7.4): 2.9287734
• Log P: 2.949321
• 摩尔折射率: 105.8741 cm^3
• 极化性: 39.879818 Å^3
• 极化表面积: 98.91 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: 3
• 质子供体: 4
• Log P: 2.68
• LOG S: -4.12
• 极化表面积: 106.43 Å^2
• 可自由旋转的化学键: 3