2-methoxy-5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrimidine

• ChemBase ID: 727795
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)c2cnc(nc2)OC)CCC1
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-27-20-21-10-16(11-22-20)19(26)25-9-5-8-15(13-25)18-17(12-23-24-18)14-6-3-2-4-7-14/h2-4,6-7,10-12,15H,5,8-9,13H2,1H3,(H,23,24)
• InChIKey: IOWLDBDIFLXQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrimidine
• IUPAC Traditional name: 2-methoxy-5-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyrimidine
• Synonyms: 2-methoxy-5-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.974979
• LogD (pH = 7.4): 1.9750444
• Log P: 1.9750453
• Molar Refractivity: 103.4682 cm^3
• Polarizability: 39.727375 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -3.21
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4