2-(2-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)pyrimidine

• ChemBase ID: 565535
• Molecular Formular: C21H18FN5O
• Molecular Mass: 375.3989232
• Monoisotopic Mass: 375.14953844
• SMILES: c12c(noc1CCN(C2)Cc1n(c2ncccn2)ccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C21H18FN5O/c22-18-7-2-1-6-16(18)20-17-14-26(12-8-19(17)28-25-20)13-15-5-3-11-27(15)21-23-9-4-10-24-21/h1-7,9-11H,8,12-14H2
• InChIKey: VTEXMJMZEWNLOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)pyrimidine
• IUPAC Traditional name: 2-(2-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrrol-1-yl)pyrimidine
• Synonyms: 3-(2-fluorophenyl)-5-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.0117738
• LogD (pH = 7.4): 3.3939214
• Log P: 3.5474224
• Molar Refractivity: 115.1736 cm^3
• Polarizability: 40.120155 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.84
• LOG S: -3.71
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0