N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 523790
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: c12nc(cn1cccn2)CNC(=O)C1CN(C(=O)CC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C22H25N5O3/c1-30-19-6-3-16(4-7-19)9-12-26-14-17(5-8-20(26)28)21(29)24-13-18-15-27-11-2-10-23-22(27)25-18/h2-4,6-7,10-11,15,17H,5,8-9,12-14H2,1H3,(H,24,29)
• InChIKey: FXSJQENSCPLAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925294
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3783012
• LogD (pH = 7.4): 0.37946305
• Log P: 0.379478
• Molar Refractivity: 113.2132 cm^3
• Polarizability: 42.795788 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.94
• LOG S: -3.36
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 6