2-methyl-6-{2-[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol

• ChemBase ID: 404199
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: c1(nnn(c1)CCc1nc(nc(c1)O)C)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1nnn(c1)CCc1cc(O)nc(n1)C
• InChI: InChI=1S/C15H19N7O/c1-3-6-21-8-5-16-15(21)13-10-22(20-19-13)7-4-12-9-14(23)18-11(2)17-12/h5,8-10H,3-4,6-7H2,1-2H3,(H,17,18,23)
• InChIKey: LFHNHLPQEXABLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{2-[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-{2-[4-(1-propylimidazol-2-yl)-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol
• Synonyms: 2-methyl-6-{2-[4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.68774
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1112049
• LogD (pH = 7.4): 2.1769376
• Log P: 2.1778564
• Molar Refractivity: 107.545 cm^3
• Polarizability: 32.523933 Å^3
• Polar Surface Area: 94.54 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: -0.91
• LOG S: -2.02
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6