N-(1-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide

• ChemBase ID: 651971
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(ncc(CN2CC(NC(=O)C)CCC2)cn1)NCc1ccccc1
• Canonical SMILES: CC(=O)NC1CCCN(C1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-15(25)23-18-8-5-9-24(14-18)13-17-11-21-19(22-12-17)20-10-16-6-3-2-4-7-16/h2-4,6-7,11-12,18H,5,8-10,13-14H2,1H3,(H,23,25)(H,20,21,22)
• InChIKey: ZVCQFNHZURIERO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide
• IUPAC Traditional name: N-(1-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide
• Synonyms: N-(1-{[2-(benzylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.514497
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25589564
• LogD (pH = 7.4): 1.1764493
• Log P: 1.3545969
• Molar Refractivity: 100.6222 cm^3
• Polarizability: 37.84641 Å^3
• Polar Surface Area: 70.15 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: 0.85
• LOG S: -2.4
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6