6-(benzyloxy)-1-(2-methylpropyl)-4-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetyl)-1,4-diazepan-2-one

• ChemBase ID: 603356
• Molecular Formular: C23H28N6O3
• Molecular Mass: 436.50682
• Monoisotopic Mass: 436.22228879
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N1CC(=O)N(CC(C1)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccc2)CN(CC1=O)C(=O)Cc1cnc2n(c1)ncn2)C
• InChI: InChI=1S/C23H28N6O3/c1-17(2)10-27-12-20(32-15-18-6-4-3-5-7-18)13-28(14-22(27)31)21(30)8-19-9-24-23-25-16-26-29(23)11-19/h3-7,9,11,16-17,20H,8,10,12-15H2,1-2H3
• InChIKey: NVLUXLSWINQEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-(2-methylpropyl)-4-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-(2-methylpropyl)-4-(2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-isobutyl-4-([1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.445738
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4191451
• LogD (pH = 7.4): 1.4191462
• Log P: 1.4191462
• Molar Refractivity: 131.3298 cm^3
• Polarizability: 45.611954 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: 3.85
• LOG S: -2.31
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6