2-methyl-6-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase ID: 643700
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-13-22-17(11-18(26)23-13)14-7-9-25(10-8-14)20(27)16-12-21-24-19(16)15-5-3-2-4-6-15/h2-6,11-12,14H,7-10H2,1H3,(H,21,24)(H,22,23,26)
• InChIKey: YOXCGGVHHNZELH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• Synonyms: 2-methyl-6-{1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.784986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9204338
• LogD (pH = 7.4): 2.9202967
• Log P: 2.9204743
• Molar Refractivity: 103.3522 cm^3
• Polarizability: 39.575924 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.05
• LOG S: -3.2
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3