2-(4-methylphenyl)-5-[4-(pyridin-3-yl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 674848
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c1(C(=O)N2CCN(CC2)c2cnccc2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C21H21N5O2/c1-15-4-6-16(7-5-15)19-23-14-18(20(27)24-19)21(28)26-11-9-25(10-12-26)17-3-2-8-22-13-17/h2-8,13-14H,9-12H2,1H3,(H,23,24,27)
• InChIKey: DTFOGRHKCLCRQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-5-[4-(pyridin-3-yl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(4-methylphenyl)-5-[4-(pyridin-3-yl)piperazine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(4-methylphenyl)-5-[(4-pyridin-3-ylpiperazin-1-yl)carbonyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.785584
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.442735
• LogD (pH = 7.4): 3.7274842
• Log P: 3.733479
• Molar Refractivity: 118.7325 cm^3
• Polarizability: 40.495747 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -2.91
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3