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

• ChemBase ID: 611407
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n1n(cc(n1)Cc1ccccc1)C1CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(CC1)n1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-16-21-12-18(13-22-16)14-25-9-7-20(8-10-25)26-15-19(23-24-26)11-17-5-3-2-4-6-17/h2-6,12-13,15,20H,7-11,14H2,1H3
• InChIKey: VDTZDPPMCWAVNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.025552303
• LogD (pH = 7.4): 1.7199277
• Log P: 2.16094
• Molar Refractivity: 113.9842 cm^3
• Polarizability: 38.95053 Å^3
• Polar Surface Area: 59.73 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: 1.2
• LOG S: -1.76
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5