2-ethyl-4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine

• ChemBase ID: 420407
• Molecular Formular: C20H28N8
• Molecular Mass: 380.48992
• Monoisotopic Mass: 380.24369294
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)C)CC)CC1)Cn1cncc1)CC
• Canonical SMILES: CCc1nc(cc(n1)C)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C20H28N8/c1-4-17-22-15(3)12-18(23-17)27-9-6-16(7-10-27)20-25-24-19(28(20)5-2)13-26-11-8-21-14-26/h8,11-12,14,16H,4-7,9-10,13H2,1-3H3
• InChIKey: KAPQDKPWSKQEDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine
• IUPAC Traditional name: 2-ethyl-4-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine
• Synonyms: 2-ethyl-4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.005945048
• LogD (pH = 7.4): 1.776
• Log P: 1.9490371
• Molar Refractivity: 112.1515 cm^3
• Polarizability: 40.75659 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: 1.45
• LOG S: -3.21
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6