2-(methylamino)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase ID: 570090
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)CNC)cccn1
• Canonical SMILES: CNCC(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H27N5O/c1-16-6-3-4-8-18(16)24-10-12-25(13-11-24)20-17(7-5-9-22-20)14-23-19(26)15-21-2/h3-9,21H,10-15H2,1-2H3,(H,23,26)
• InChIKey: ZPXQBXWUYPBMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC Traditional name: 2-(methylamino)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• Synonyms: N~2~-methyl-N~1~-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.173391
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4909152
• LogD (pH = 7.4): 0.7254733
• Log P: 2.1628015
• Molar Refractivity: 106.2845 cm^3
• Polarizability: 39.804398 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.75
• LOG S: -2.42
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 6