N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 642161
• Molecular Formular: C16H17N7O2
• Molecular Mass: 339.35188
• Monoisotopic Mass: 339.14437282
• SMILES: c1(nc(nc(n1)CNC(=O)c1c2c([nH]c(=O)c1)cccc2)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2cc(=O)[nH]c3c2cccc3)nc(n1)N(C)C
• InChI: InChI=1S/C16H17N7O2/c1-23(2)16-21-12(20-15(17)22-16)8-18-14(25)10-7-13(24)19-11-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3,(H,18,25)(H,19,24)(H2,17,20,21,22)
• InChIKey: OAOSUNIBTHKXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.800832
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.4034897
• LogD (pH = 7.4): 1.4408563
• Log P: 1.441356
• Molar Refractivity: 97.6052 cm^3
• Polarizability: 33.964275 Å^3
• Polar Surface Area: 126.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.7
• LOG S: -1.53
• Polar Surface Area: 129.89 Å^2
• Rotatable Bonds: 4