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

• ChemBase ID: 680771
• Molecular Formular: C21H28N8
• Molecular Mass: 392.50062
• Monoisotopic Mass: 392.24369294
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2CC)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)C
• InChI: InChI=1S/C21H28N8/c1-3-16-12-23-15(2)24-20(16)28-9-6-17(7-10-28)21-26-25-19(29(21)18-4-5-18)13-27-11-8-22-14-27/h8,11-12,14,17-18H,3-7,9-10,13H2,1-2H3
• InChIKey: UKNKUXPKQJSNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.81391186
• LogD (pH = 7.4): 2.0182502
• Log P: 2.1053853
• Molar Refractivity: 115.0379 cm^3
• Polarizability: 41.872513 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.89
• LOG S: -2.82
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6