1-ethyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-methylpiperidine-3-carboxamide

• ChemBase ID: 485441
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: C1(C(=O)NCCc2nc(nc(c2)O)C)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H26N4O2/c1-4-20-9-5-7-16(3,11-20)15(22)17-8-6-13-10-14(21)19-12(2)18-13/h10H,4-9,11H2,1-3H3,(H,17,22)(H,18,19,21)
• InChIKey: VYIMZCUBASSPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-methylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-3-methylpiperidine-3-carboxamide
• Synonyms: 1-ethyl-N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-3-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.06516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.774282
• LogD (pH = 7.4): -0.5560067
• Log P: 1.7708323
• Molar Refractivity: 86.5574 cm^3
• Polarizability: 33.18017 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.22
• LOG S: -2.56
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5