2-hydroxy-3-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide

• ChemBase ID: 664449
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C(C(C)C)O)cccn1
• Canonical SMILES: CC(C(C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1)O)C
• InChI: InChI=1S/C20H27N5O2/c1-15(2)18(26)20(27)23-14-16-6-5-9-22-19(16)25-12-10-24(11-13-25)17-7-3-4-8-21-17/h3-9,15,18,26H,10-14H2,1-2H3,(H,23,27)
• InChIKey: SETGGCZCTGCHNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide
• IUPAC Traditional name: 2-hydroxy-3-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)butanamide
• Synonyms: 2-hydroxy-3-methyl-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.920944 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.88735
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.60992455
• LogD (pH = 7.4): 2.0917692
• Log P: 2.1567261
• Molar Refractivity: 106.4573 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.81