6-[({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]pyrimidin-4-ol

• ChemBase ID: 504734
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NCc2cc(ncn2)O)cc1
• Canonical SMILES: Oc1ncnc(c1)CNc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H20N6O2/c28-20-11-17(24-14-25-20)13-23-18-10-9-16(12-22-18)21-26-19(27-29-21)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12,14H,4,7-8,13H2,(H,22,23)(H,24,25,28)
• InChIKey: NDXDKHQTEJQJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]pyrimidin-4-ol
• IUPAC Traditional name: 6-[({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]pyrimidin-4-ol
• Synonyms: 6-[({5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)methyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.683332
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.060875
• LogD (pH = 7.4): 4.1693363
• Log P: 4.170944
• Molar Refractivity: 121.7235 cm^3
• Polarizability: 41.17571 Å^3
• Polar Surface Area: 109.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.48
• LOG S: -4.15
• Polar Surface Area: 109.85 Å^2
• Rotatable Bonds: 8