4-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-2-amine

• ChemBase ID: 650804
• Molecular Formular: C23H21N5O
• Molecular Mass: 383.44574
• Monoisotopic Mass: 383.17461032
• SMILES: c12c(noc1CCN(c1nc(ncc1)N)C2)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Nc1nccc(n1)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H21N5O/c24-23-25-13-11-20(26-23)28-14-12-19-18(15-28)22(27-29-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-11,13,21H,12,14-15H2,(H2,24,25,26)
• InChIKey: INYVYVLFNVYCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyrimidin-2-amine
• Synonyms: 4-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.823837
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7614725
• LogD (pH = 7.4): 3.8341782
• Log P: 4.0648036
• Molar Refractivity: 115.4458 cm^3
• Polarizability: 42.044975 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -4.99
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 4