1-(2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 747268
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c12c(noc2CCN(c2nc(N3CC(CC3)O)ccn2)C1)c1ccccc1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-15-7-10-24(12-15)18-6-9-21-20(22-18)25-11-8-17-16(13-25)19(23-27-17)14-4-2-1-3-5-14/h1-6,9,15,26H,7-8,10-13H2
• InChIKey: KQGRIQYWAKAYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• Synonyms: 1-[2-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)pyrimidin-4-yl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829905
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5268673
• LogD (pH = 7.4): 2.5473466
• Log P: 2.650449
• Molar Refractivity: 104.8142 cm^3
• Polarizability: 39.310905 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -3.28
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 3