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

• ChemBase ID: 519336
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(nnn(c1)CC1CN(c2nc(nc(c2)CCC)C)CCC1)C(=O)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H24N6O2/c1-3-5-14-8-16(19-12(2)18-14)22-7-4-6-13(9-22)10-23-11-15(17(24)25)20-21-23/h8,11,13H,3-7,9-10H2,1-2H3,(H,24,25)
• InChIKey: CHTCYBRSJNHHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.024566
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.37870145
• LogD (pH = 7.4): -0.20315649
• Log P: 0.39389035
• Molar Refractivity: 106.293 cm^3
• Polarizability: 35.048615 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -3.18
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6