1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide

• ChemBase ID: 662007
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-20-18(25)17-9-5-6-10-24(17)14-16-12-22-19(23-13-16)21-11-15-7-3-2-4-8-15/h2-4,7-8,12-13,17H,5-6,9-11,14H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: HPPTYPCUMIAMAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496952
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5720448
• LogD (pH = 7.4): 1.7401631
• Log P: 1.8242086
• Molar Refractivity: 100.7082 cm^3
• Polarizability: 37.846405 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: 0.93
• LOG S: -2.47
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 6