5-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

• ChemBase ID: 433462
• Molecular Formular: C15H16N8O3
• Molecular Mass: 356.33934
• Monoisotopic Mass: 356.13453641
• SMILES: N1(C(=O)c2c(nc(nc2)Cn2ncnc2)O)C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C15H16N8O3/c1-9-13(21-26-20-9)11-3-2-4-23(11)15(25)10-5-17-12(19-14(10)24)6-22-8-16-7-18-22/h5,7-8,11H,2-4,6H2,1H3,(H,17,19,24)
• InChIKey: LLPDLUBPUUVRNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• Synonyms: 5-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]carbonyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.76359
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.45325485
• LogD (pH = 7.4): 0.45328498
• Log P: 0.45347047
• Molar Refractivity: 102.4281 cm^3
• Polarizability: 32.608147 Å^3
• Polar Surface Area: 135.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: -2.29
• LOG S: -1.15
• Polar Surface Area: 135.95 Å^2
• Rotatable Bonds: 4