4-(pyrimidin-2-yl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenol

• ChemBase ID: 484945
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c1(N2CCN(Cc3cc(c4ncccn4)ccc3O)CC2)ncccn1
• Canonical SMILES: Oc1ccc(cc1CN1CCN(CC1)c1ncccn1)c1ncccn1
• InChI: InChI=1S/C19H20N6O/c26-17-4-3-15(18-20-5-1-6-21-18)13-16(17)14-24-9-11-25(12-10-24)19-22-7-2-8-23-19/h1-8,13,26H,9-12,14H2
• InChIKey: PPYHVKOOIDPGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrimidin-2-yl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenol
• IUPAC Traditional name: 4-(pyrimidin-2-yl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenol
• Synonyms: 4-(2-pyrimidinyl)-2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3926544
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.21041314
• LogD (pH = 7.4): 1.7710947
• Log P: 1.8791908
• Molar Refractivity: 111.8159 cm^3
• Polarizability: 38.361553 Å^3
• Polar Surface Area: 78.27 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: 1.2
• LOG S: -3.41
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 4