1-[2-(pyrimidin-5-yl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 558275
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(c2cncnc2)c(OCC(CN2CCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCC1)COc1ccccc1c1cncnc1
• InChI: InChI=1S/C17H21N3O2/c21-15(11-20-7-3-4-8-20)12-22-17-6-2-1-5-16(17)14-9-18-13-19-10-14/h1-2,5-6,9-10,13,15,21H,3-4,7-8,11-12H2
• InChIKey: DSJORPKOICSKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyrimidin-5-yl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-(pyrimidin-5-yl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-(2-pyrimidin-5-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.892775
• LogD (pH = 7.4): -0.32434058
• Log P: 1.3333966
• Molar Refractivity: 85.8443 cm^3
• Polarizability: 34.489536 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -1.21
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 6