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

• ChemBase ID: 441817
• Molecular Formular: C19H26N8
• Molecular Mass: 366.46334
• Monoisotopic Mass: 366.22804287
• SMILES: n1(c(nnc1C1CCN(c2nc(cc(n2)C)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nc(C)cc(n1)C)Cn1cncc1
• InChI: InChI=1S/C19H26N8/c1-4-27-17(12-25-10-7-20-13-25)23-24-18(27)16-5-8-26(9-6-16)19-21-14(2)11-15(3)22-19/h7,10-11,13,16H,4-6,8-9,12H2,1-3H3
• InChIKey: ZSUUYJVGFZHUSW-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}-4,6-dimethylpyrimidine
• IUPAC Traditional name: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-4,6-dimethylpyrimidine
• Synonyms: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4,6-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.25270286
• LogD (pH = 7.4): 0.8340592
• Log P: 0.8964805
• Molar Refractivity: 107.1242 cm^3
• Polarizability: 38.92219 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: 2.15
• LOG S: -3.71
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5