5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 376558
• Molecular Formular: C21H24N6
• Molecular Mass: 360.45546
• Monoisotopic Mass: 360.2062448
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H24N6/c1-16-11-19(12-17(2)25-16)27-9-7-26(8-10-27)15-18-13-23-21(24-14-18)20-5-3-4-6-22-20/h3-6,11-14H,7-10,15H2,1-2H3
• InChIKey: UUDZTZBFARHFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• Synonyms: 5-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]methyl}-2-(2-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1652987
• LogD (pH = 7.4): 0.6301887
• Log P: 2.4746838
• Molar Refractivity: 117.7219 cm^3
• Polarizability: 41.30591 Å^3
• Polar Surface Area: 58.04 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: 2.25
• LOG S: -2.74
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4