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

• ChemBase ID: 561862
• Molecular Formular: C23H20N6O
• Molecular Mass: 396.4445
• Monoisotopic Mass: 396.16985929
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(c2cc3c(cc2)cccc3)cnn1)C
• Canonical SMILES: O=c1n(C)c2c(n1C)cc(cc2)CNc1nncc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H20N6O/c1-28-20-10-7-15(11-21(20)29(2)23(28)30)13-24-22-26-19(14-25-27-22)18-9-8-16-5-3-4-6-17(16)12-18/h3-12,14H,13H2,1-2H3,(H,24,26,27)
• InChIKey: WPOKSXFYYCRJBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.889667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2306073
• LogD (pH = 7.4): 3.2307148
• Log P: 3.2307177
• Molar Refractivity: 118.721 cm^3
• Polarizability: 45.838802 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.87
• LOG S: -6.61
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4