(2R)-2-acetamido-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}butanamide

• ChemBase ID: 749159
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)[C@H](NC(=O)C)CC)cccn1
• Canonical SMILES: CC[C@H](C(=O)NCc1cccnc1N1CCN(CC1)C)NC(=O)C
• InChI: InChI=1S/C17H27N5O2/c1-4-15(20-13(2)23)17(24)19-12-14-6-5-7-18-16(14)22-10-8-21(3)9-11-22/h5-7,15H,4,8-12H2,1-3H3,(H,19,24)(H,20,23)/t15-/m1/s1
• InChIKey: YSGYPNPZAMLQJE-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-acetamido-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}butanamide
• IUPAC Traditional name: (2R)-2-acetamido-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}butanamide
• Synonyms: (2R)-2-(acetylamino)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.730953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.759668
• LogD (pH = 7.4): -0.07334972
• Log P: 0.2358128
• Molar Refractivity: 94.4319 cm^3
• Polarizability: 35.88951 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.37
• LOG S: -2.62
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6