2-(4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 864667
• Molecular Formular: C20H28N6
• Molecular Mass: 352.47652
• Monoisotopic Mass: 352.23754493
• SMILES: c1(N2CCN(CC3(c4ncc(cc4)C)CCNCC3)CC2)ncccn1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H28N6/c1-17-3-4-18(24-15-17)20(5-9-21-10-6-20)16-25-11-13-26(14-12-25)19-22-7-2-8-23-19/h2-4,7-8,15,21H,5-6,9-14,16H2,1H3
• InChIKey: KNHSQFGBGOWZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazin-1-yl)pyrimidine
• Synonyms: 2-(4-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}piperazin-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.606484
• LogD (pH = 7.4): -1.117235
• Log P: 1.9814479
• Molar Refractivity: 105.1268 cm^3
• Polarizability: 40.075 Å^3
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -1.28
• Polar Surface Area: 57.18 Å^2
• Rotatable Bonds: 4