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

• ChemBase ID: 619118
• Molecular Formular: C17H17ClN6O2
• Molecular Mass: 372.80888
• Monoisotopic Mass: 372.11015149
• SMILES: c1(nc(nc(n1)CNC(=O)c1oc(c2c(Cl)cccc2)cc1)N)N(C)C
• Canonical SMILES: Nc1nc(CNC(=O)c2ccc(o2)c2ccccc2Cl)nc(n1)N(C)C
• InChI: InChI=1S/C17H17ClN6O2/c1-24(2)17-22-14(21-16(19)23-17)9-20-15(25)13-8-7-12(26-13)10-5-3-4-6-11(10)18/h3-8H,9H2,1-2H3,(H,20,25)(H2,19,21,22,23)
• InChIKey: LVOWXPDWRFIBBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.159132
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7967079
• LogD (pH = 7.4): 2.8339307
• Log P: 2.8344269
• Molar Refractivity: 101.8504 cm^3
• Polarizability: 37.614708 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -2.49
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 5