N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)quinolin-8-yl]-2-(morpholin-3-yl)acetamide

• ChemBase ID: 732011
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(nc(cc1C)C)c1nc2c(NC(=O)CC3NCCOC3)cccc2cc1
• Canonical SMILES: O=C(Nc1cccc2c1nc(cc2)n1nc(cc1C)C)CC1COCCN1
• InChI: InChI=1S/C20H23N5O2/c1-13-10-14(2)25(24-13)18-7-6-15-4-3-5-17(20(15)23-18)22-19(26)11-16-12-27-9-8-21-16/h3-7,10,16,21H,8-9,11-12H2,1-2H3,(H,22,26)
• InChIKey: YEJLQRDNTIUDEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)quinolin-8-yl]-2-(morpholin-3-yl)acetamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-2-(morpholin-3-yl)acetamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-8-quinolinyl]-2-(3-morpholinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.283371
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32277673
• LogD (pH = 7.4): 1.3945459
• Log P: 1.9665483
• Molar Refractivity: 104.8371 cm^3
• Polarizability: 40.608326 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.8
• LOG S: -4.26
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4