N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 607866
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NCc1c3c(cnc1C)CNCC3)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H19N5O3/c1-10-14(13-4-5-20-7-12(13)8-21-10)9-22-17(25)11-2-3-15-16(6-11)24-19(27)18(26)23-15/h2-3,6,8,20H,4-5,7,9H2,1H3,(H,22,25)(H,23,26)(H,24,27)
• InChIKey: XSSQTCRDPRXKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• Synonyms: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2,3-dioxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.061985
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.0860581
• LogD (pH = 7.4): -1.5541279
• Log P: -0.34253377
• Molar Refractivity: 102.5151 cm^3
• Polarizability: 37.085594 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.57
• LOG S: -1.39
• Polar Surface Area: 119.74 Å^2
• Rotatable Bonds: 3