N,N-dimethyl-5-({1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}methyl)furan-2-carboxamide

• ChemBase ID: 500850
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: c1(=O)n(ncn2c1ccc2)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1ncn2c(c1=O)ccc2)C
• InChI: InChI=1S/C14H14N4O3/c1-16(2)14(20)12-6-5-10(21-12)8-18-13(19)11-4-3-7-17(11)9-15-18/h3-7,9H,8H2,1-2H3
• InChIKey: DPGUERCVGLDFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-({1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-({1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}methyl)furan-2-carboxamide
• Synonyms: N,N-dimethyl-5-[(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.067846246
• LogD (pH = 7.4): -0.06769697
• Log P: -0.06769507
• Molar Refractivity: 75.9547 cm^3
• Polarizability: 27.620766 Å^3
• Polar Surface Area: 71.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.41
• LOG S: -2.25
• Polar Surface Area: 72.75 Å^2
• Rotatable Bonds: 3