1-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}piperidine-3-carboxamide

• ChemBase ID: 476657
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: n1c(c(cnc1C)CC)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: CCc1cnc(nc1NCCN1CCCC(C1)C(=O)N)C
• InChI: InChI=1S/C15H25N5O/c1-3-12-9-18-11(2)19-15(12)17-6-8-20-7-4-5-13(10-20)14(16)21/h9,13H,3-8,10H2,1-2H3,(H2,16,21)(H,17,18,19)
• InChIKey: NUHZNHQJZPGNOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}piperidine-3-carboxamide
• Synonyms: 1-{2-[(5-ethyl-2-methylpyrimidin-4-yl)amino]ethyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.790103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3245904
• LogD (pH = 7.4): -0.09668191
• Log P: 1.0706522
• Molar Refractivity: 85.5654 cm^3
• Polarizability: 31.788652 Å^3
• Polar Surface Area: 84.14 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: 1.98
• LOG S: -3.02
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6