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

• ChemBase ID: 459195
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-[6-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,4-dihydroquinoxaline-2,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.170188
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.3079438
• LogD (pH = 7.4): 2.9287734
• Log P: 2.949321
• Molar Refractivity: 105.8741 cm^3
• Polarizability: 39.879818 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.68
• LOG S: -4.12
• Polar Surface Area: 106.43 Å^2
• Rotatable Bonds: 3