1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 389643
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)CC)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C22H26N6O/c1-2-21-23-12-16(13-24-21)14-28-11-3-4-18(15-28)22(29)26-19-7-5-17(6-8-19)20-9-10-25-27-20/h5-10,12-13,18H,2-4,11,14-15H2,1H3,(H,25,27)(H,26,29)
• InChIKey: YQGRLICJADLUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(2-ethyl-5-pyrimidinyl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.103085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25804982
• LogD (pH = 7.4): 2.0229256
• Log P: 2.669493
• Molar Refractivity: 115.7226 cm^3
• Polarizability: 44.376957 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.74
• LOG S: -4.73
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5