5-({[5-(2,5-dimethylfuran-3-yl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 597071
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(c2c(oc(c2)C)C)cnn1)C
• Canonical SMILES: Cc1oc(c(c1)c1cnnc(n1)NCc1ccc2c(c1)n(C)c(=O)n2C)C
• InChI: InChI=1S/C19H20N6O2/c1-11-7-14(12(2)27-11)15-10-21-23-18(22-15)20-9-13-5-6-16-17(8-13)25(4)19(26)24(16)3/h5-8,10H,9H2,1-4H3,(H,20,22,23)
• InChIKey: TZHPPFOWFYQYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[5-(2,5-dimethylfuran-3-yl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-({[5-(2,5-dimethylfuran-3-yl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-({[5-(2,5-dimethyl-3-furyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.825578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7805759
• LogD (pH = 7.4): 1.780607
• Log P: 1.780609
• Molar Refractivity: 105.0836 cm^3
• Polarizability: 38.70091 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -5.8
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 4