1-(3-phenoxyphenyl)-2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}ethan-1-ol

• ChemBase ID: 510945
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: n1c(nccc1c1cnccc1)NCC(c1cc(Oc2ccccc2)ccc1)O
• Canonical SMILES: OC(c1cccc(c1)Oc1ccccc1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C23H20N4O2/c28-22(17-6-4-10-20(14-17)29-19-8-2-1-3-9-19)16-26-23-25-13-11-21(27-23)18-7-5-12-24-15-18/h1-15,22,28H,16H2,(H,25,26,27)
• InChIKey: SUBVNRXOWGBXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenoxyphenyl)-2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}ethan-1-ol
• IUPAC Traditional name: 1-(3-phenoxyphenyl)-2-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}ethanol
• Synonyms: 1-(3-phenoxyphenyl)-2-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870182
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5846024
• LogD (pH = 7.4): 3.6107848
• Log P: 3.6111283
• Molar Refractivity: 112.2853 cm^3
• Polarizability: 43.978073 Å^3
• Polar Surface Area: 80.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.89
• LOG S: -5.18
• Polar Surface Area: 80.16 Å^2
• Rotatable Bonds: 7