N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase ID: 488292
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n1(ncc(c1)CNC1CN(c2ncccn2)CCC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H24N6/c1-16-6-2-3-8-19(16)26-14-17(13-24-26)12-23-18-7-4-11-25(15-18)20-21-9-5-10-22-20/h2-3,5-6,8-10,13-14,18,23H,4,7,11-12,15H2,1H3
• InChIKey: BGLQEDPAFGZRAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• Synonyms: N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-pyrimidinyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2989454
• LogD (pH = 7.4): 1.8643534
• Log P: 3.2614396
• Molar Refractivity: 105.048 cm^3
• Polarizability: 39.97082 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.17
• LOG S: -5.11
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5