1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea

• ChemBase ID: 411975
• Molecular Formular: C11H15N7O2
• Molecular Mass: 277.2825
• Monoisotopic Mass: 277.12872276
• SMILES: c1(nnn[nH]1)NC(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)Nc1nnn[nH]1)C
• InChI: InChI=1S/C11H15N7O2/c1-6-4-7(2)13-9(20-3)8(6)5-12-11(19)14-10-15-17-18-16-10/h4H,5H2,1-3H3,(H3,12,14,15,16,17,18,19)
• InChIKey: GOXVNZGJWYQVKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• IUPAC Traditional name: 1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(1H-1,2,3,4-tetrazol-5-yl)urea
• Synonyms: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-N'-1H-tetrazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8225758
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.97271115
• LogD (pH = 7.4): -0.98212236
• Log P: -0.8997138
• Molar Refractivity: 75.0934 cm^3
• Polarizability: 26.289272 Å^3
• Polar Surface Area: 117.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.1
• LOG S: -2.44
• Polar Surface Area: 117.71 Å^2
• Rotatable Bonds: 4