4-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)pyrimidine

• ChemBase ID: 698135
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(c2ncncc2)CCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C21H25N5/c1-16-11-17(2)19(21(12-16)26-10-4-7-24-26)14-25-9-3-5-18(13-25)20-6-8-22-15-23-20/h4,6-8,10-12,15,18H,3,5,9,13-14H2,1-2H3
• InChIKey: PIDGIBIVRQLCNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)pyrimidine
• IUPAC Traditional name: 4-(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)pyrimidine
• Synonyms: 4-{1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]piperidin-3-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.36259055
• LogD (pH = 7.4): 1.8381126
• Log P: 3.6607733
• Molar Refractivity: 105.9428 cm^3
• Polarizability: 40.529987 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.52
• LOG S: -2.88
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4