N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-propylpyridine-4-carboxamide

• ChemBase ID: 372320
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2cc(ncc2)CCC)cccn1
• Canonical SMILES: CCCc1nccc(c1)C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C20H27N5O/c1-3-5-18-14-16(7-9-21-18)20(26)23-15-17-6-4-8-22-19(17)25-12-10-24(2)11-13-25/h4,6-9,14H,3,5,10-13,15H2,1-2H3,(H,23,26)
• InChIKey: JOCCJCGEMLOCCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-propylpyridine-4-carboxamide
• IUPAC Traditional name: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-propylpyridine-4-carboxamide
• Synonyms: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-propylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.199301
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15724544
• LogD (pH = 7.4): 1.8535048
• Log P: 2.162786
• Molar Refractivity: 104.9435 cm^3
• Polarizability: 39.387997 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: -3.37
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6