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

• ChemBase ID: 735489
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)OC)CC1)Cn1cncc1)CC
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C18H24N8O/c1-3-26-15(12-24-11-8-19-13-24)22-23-17(26)14-5-9-25(10-6-14)18-20-7-4-16(21-18)27-2/h4,7-8,11,13-14H,3,5-6,9-10,12H2,1-2H3
• InChIKey: PPRZYBLSUAXFRK-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}-4-methoxypyrimidine
• IUPAC Traditional name: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methoxypyrimidine
• Synonyms: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methoxypyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.49422967
• LogD (pH = 7.4): 1.009137
• Log P: 1.0705265
• Molar Refractivity: 104.7179 cm^3
• Polarizability: 37.94146 Å^3
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.05
• LOG S: -3.64
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 6