2,3-dimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]quinoxaline-6-carboxamide

• ChemBase ID: 392719
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2ccc3c(c2)nc(c(n3)C)C)[nH]c(=O)c1
• InChI: InChI=1S/C18H19N5O2/c1-10-8-17(24)23-16(20-10)6-7-19-18(25)13-4-5-14-15(9-13)22-12(3)11(2)21-14/h4-5,8-9H,6-7H2,1-3H3,(H,19,25)(H,20,23,24)
• InChIKey: HPRLNDOESFIRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]quinoxaline-6-carboxamide
• IUPAC Traditional name: 2,3-dimethyl-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]quinoxaline-6-carboxamide
• Synonyms: 2,3-dimethyl-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.247032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26730672
• LogD (pH = 7.4): 0.2620351
• Log P: 0.2674656
• Molar Refractivity: 93.9176 cm^3
• Polarizability: 36.271664 Å^3
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.82
• LOG S: -2.36
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 4