2-[5-(2,6-dimethylpyrimidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 667040
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)CC(=O)O)c1nc(nc(c1)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)CC(=O)O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C17H24N6O2/c1-11-8-14(19-12(2)18-11)17-20-15(21-23(17)10-16(24)25)9-13-4-6-22(3)7-5-13/h8,13H,4-7,9-10H2,1-3H3,(H,24,25)
• InChIKey: ZSCHMRWHPGCGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2,6-dimethylpyrimidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(2,6-dimethylpyrimidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
• Synonyms: {5-(2,6-dimethylpyrimidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5405488
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3820497
• LogD (pH = 7.4): -1.3881732
• Log P: -1.3796136
• Molar Refractivity: 115.7557 cm^3
• Polarizability: 36.10065 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.66
• LOG S: -5.2
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 5