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

• ChemBase ID: 431307
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(c2oc(cc2)C)cnn1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H18N6O2/c1-11-4-7-16(26-11)13-10-20-22-17(21-13)19-9-12-5-6-14-15(8-12)24(3)18(25)23(14)2/h4-8,10H,9H2,1-3H3,(H,19,21,22)
• InChIKey: OCDWFOQNINSVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.637139
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5010439
• LogD (pH = 7.4): 1.5010463
• Log P: 1.5010488
• Molar Refractivity: 99.8114 cm^3
• Polarizability: 36.942554 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: 2.58
• LOG S: -5.49
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 4