2,3-dimethyl-N-{3-[(pyridin-3-yl)amino]propyl}quinoxaline-6-carboxamide

• ChemBase ID: 851101
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NCCCNc1cnccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCCNc1cccnc1
• InChI: InChI=1S/C19H21N5O/c1-13-14(2)24-18-11-15(6-7-17(18)23-13)19(25)22-10-4-9-21-16-5-3-8-20-12-16/h3,5-8,11-12,21H,4,9-10H2,1-2H3,(H,22,25)
• InChIKey: MNJQVAUOJDWUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-{3-[(pyridin-3-yl)amino]propyl}quinoxaline-6-carboxamide
• IUPAC Traditional name: 2,3-dimethyl-N-[3-(pyridin-3-ylamino)propyl]quinoxaline-6-carboxamide
• Synonyms: 2,3-dimethyl-N-[3-(3-pyridinylamino)propyl]-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813474
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4436457
• LogD (pH = 7.4): 0.7465315
• Log P: 0.7529214
• Molar Refractivity: 97.5998 cm^3
• Polarizability: 37.780865 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -2.2
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6