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

• ChemBase ID: 395675
• Molecular Formular: C19H26N8
• Molecular Mass: 366.46334
• Monoisotopic Mass: 366.22804287
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(ncc2CC)C)CCC1)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C19H26N8/c1-4-15-10-21-14(2)22-18(15)27-8-5-6-16(11-27)19-24-23-17(25(19)3)12-26-9-7-20-13-26/h7,9-10,13,16H,4-6,8,11-12H2,1-3H3
• InChIKey: DLXOCXIMEUVMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5272047
• LogD (pH = 7.4): 1.72866
• Log P: 1.815541
• Molar Refractivity: 107.6727 cm^3
• Polarizability: 38.920048 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.95
• LOG S: -2.68
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5