2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-fluoro-4-methoxypyrimidine

• ChemBase ID: 505496
• Molecular Formular: C18H23FN8O
• Molecular Mass: 386.4266232
• Monoisotopic Mass: 386.19788562
• SMILES: n1(c(nnc1C1CCN(c2nc(c(cn2)F)OC)CC1)Cn1cncc1)CC
• Canonical SMILES: COc1nc(ncc1F)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C18H23FN8O/c1-3-27-15(11-25-9-6-20-12-25)23-24-16(27)13-4-7-26(8-5-13)18-21-10-14(19)17(22-18)28-2/h6,9-10,12-13H,3-5,7-8,11H2,1-2H3
• InChIKey: NSXREJLKTDGNHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-fluoro-4-methoxypyrimidine
• IUPAC Traditional name: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-5-fluoro-4-methoxypyrimidine
• Synonyms: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-fluoro-4-methoxypyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.48
• LOG S: -4.13
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 0.6862233
• LogD (pH = 7.4): 1.1524996
• Log P: 1.2132283
• Molar Refractivity: 104.9343 cm^3
• Polarizability: 37.678032 Å^3
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0