1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 400215
• Molecular Formular: C13H18N6O2
• Molecular Mass: 290.32102
• Monoisotopic Mass: 290.14912385
• SMILES: c1(nnn(c1)C)NC(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Nc1nnn(c1)C)C
• InChI: InChI=1S/C13H18N6O2/c1-8-5-9(2)15-12(21-4)10(8)6-14-13(20)16-11-7-19(3)18-17-11/h5,7H,6H2,1-4H3,(H2,14,16,20)
• InChIKey: AOURZEATDBHYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC Traditional name: 1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(1-methyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-N'-(1-methyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.915797
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3043885
• LogD (pH = 7.4): 1.3304368
• Log P: 1.330907
• Molar Refractivity: 90.9334 cm^3
• Polarizability: 28.855387 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.3
• LOG S: -2.88
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 4