6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-2-one

• ChemBase ID: 420064
• Molecular Formular: C26H25FN6O3
• Molecular Mass: 488.5135032
• Monoisotopic Mass: 488.19721691
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1nc2n(n1)cccn2
• InChI: InChI=1S/C26H25FN6O3/c27-21-9-4-8-20(14-21)18-36-22-15-31(13-10-19-6-2-1-3-7-19)23(34)17-32(16-22)25(35)24-29-26-28-11-5-12-33(26)30-24/h1-9,11-12,14,22H,10,13,15-18H2
• InChIKey: WJUMAGFMNPSOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-2-one
• Synonyms: 6-[(3-fluorobenzyl)oxy]-1-(2-phenylethyl)-4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.428398
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.181777
• LogD (pH = 7.4): 3.181777
• Log P: 3.181777
• Molar Refractivity: 142.7791 cm^3
• Polarizability: 49.169765 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.61
• LOG S: -4.3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7