N-{1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase ID: 731095
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(n(ncc1)C1CCN(c2nc(ncc2CC)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)n1nccc1NC(=O)C1COCC1)C
• InChI: InChI=1S/C20H28N6O2/c1-3-15-12-21-14(2)23-19(15)25-9-5-17(6-10-25)26-18(4-8-22-26)24-20(27)16-7-11-28-13-16/h4,8,12,16-17H,3,5-7,9-11,13H2,1-2H3,(H,24,27)
• InChIKey: PFQLNBCVKMPPOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• Synonyms: N-{1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}tetrahydrofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384283
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1572614
• LogD (pH = 7.4): 1.7894866
• Log P: 1.8093394
• Molar Refractivity: 120.2674 cm^3
• Polarizability: 40.248085 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -2.89
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5