5-[4-(3-methylphenyl)piperazine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

• ChemBase ID: 563370
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c1(C(=O)N2CCN(c3cc(ccc3)C)CC2)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)C(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C19H21N7O2/c1-14-3-2-4-15(9-14)24-5-7-25(8-6-24)19(28)16-10-21-17(23-18(16)27)11-26-13-20-12-22-26/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,21,23,27)
• InChIKey: GIYBWRNXUXBURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3-methylphenyl)piperazine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[4-(3-methylphenyl)piperazine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• Synonyms: 5-{[4-(3-methylphenyl)piperazin-1-yl]carbonyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.770084
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.3894305
• LogD (pH = 7.4): 2.3947225
• Log P: 2.3949733
• Molar Refractivity: 117.6791 cm^3
• Polarizability: 38.45324 Å^3
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.62
• LOG S: -2.75
• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 4