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

• ChemBase ID: 744773
• Molecular Formular: C18H24N8
• Molecular Mass: 352.43676
• Monoisotopic Mass: 352.21239281
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc(n1)C)Cn1cncc1
• InChI: InChI=1S/C18H24N8/c1-3-26-17(12-24-11-8-19-13-24)22-23-18(26)15-5-9-25(10-6-15)16-4-7-20-14(2)21-16/h4,7-8,11,13,15H,3,5-6,9-10,12H2,1-2H3
• InChIKey: WEDCUEPSVZUZNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyrimidine
• IUPAC Traditional name: 4-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyrimidine
• Synonyms: 4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): -0.38118106
• LogD (pH = 7.4): 0.99763644
• Log P: 1.0993394
• Molar Refractivity: 102.9331 cm^3
• Polarizability: 37.15872 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: 0.46
• LOG S: -2.16
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5