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

• ChemBase ID: 493155
• Molecular Formular: C18H24N8
• Molecular Mass: 352.43676
• Monoisotopic Mass: 352.21239281
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H24N8/c1-13-19-7-4-16(21-13)25-9-5-15(6-10-25)18-23-22-17(24(18)3)12-26-11-8-20-14(26)2/h4,7-8,11,15H,5-6,9-10,12H2,1-3H3
• InChIKey: VKRLPRRIRVEFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.95786625
• LogD (pH = 7.4): 0.72465104
• Log P: 0.9874216
• Molar Refractivity: 102.6252 cm^3
• Polarizability: 37.08307 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.01
• LOG S: -3.09
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 4