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

• ChemBase ID: 676347
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c1(nc(nc(n1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2cc(C)nc3c2cc(C)cc3)nc(n1)N(C)C
• InChI: InChI=1S/C18H21N7O/c1-10-5-6-14-12(7-10)13(8-11(2)21-14)16(26)20-9-15-22-17(19)24-18(23-15)25(3)4/h5-8H,9H2,1-4H3,(H,20,26)(H2,19,22,23,24)
• InChIKey: RJEGWZAWCQNOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.831139
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.4935477
• LogD (pH = 7.4): 2.536245
• Log P: 2.5368116
• Molar Refractivity: 103.195 cm^3
• Polarizability: 38.01891 Å^3
• Polar Surface Area: 109.92 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: 0.04
• LOG S: -3.11
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 4