N-benzyl-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 637423
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(ncc(CN2CCC(C(=O)NCc3ccccc3)CC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-2-21-20-23-13-17(14-24-20)15-25-10-8-18(9-11-25)19(26)22-12-16-6-4-3-5-7-16/h3-7,13-14,18H,2,8-12,15H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: SAVATLDSJKVAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: N-benzyl-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxamide
• Synonyms: N-benzyl-1-{[2-(ethylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.155542
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5476129
• LogD (pH = 7.4): 1.1794511
• Log P: 1.7138215
• Molar Refractivity: 105.8668 cm^3
• Polarizability: 39.688972 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.89
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7