1-{[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 419906
• Molecular Formular: C15H20N6O4
• Molecular Mass: 348.3571
• Monoisotopic Mass: 348.15460315
• SMILES: c1(nnn(c1)CC1CN(c2nc(nc(c2)OC)OC)CCC1)C(=O)O
• Canonical SMILES: COc1nc(OC)nc(c1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C15H20N6O4/c1-24-13-6-12(16-15(17-13)25-2)20-5-3-4-10(7-20)8-21-9-11(14(22)23)18-19-21/h6,9-10H,3-5,7-8H2,1-2H3,(H,22,23)
• InChIKey: GZOXRHDCVMPYAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-{[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-{[1-(2,6-dimethoxypyrimidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9533885
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -0.3220524
• LogD (pH = 7.4): -1.357252
• Log P: 1.022437
• Molar Refractivity: 101.0351 cm^3
• Polarizability: 33.001736 Å^3
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.3
• LOG S: -2.85
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 6