6-(benzyloxy)-1-cyclohexyl-4-(2,6-dimethylpyrimidine-4-carbonyl)-1,4-diazepan-2-one

• ChemBase ID: 340228
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C25H32N4O3/c1-18-13-23(27-19(2)26-18)25(31)28-14-22(32-17-20-9-5-3-6-10-20)15-29(24(30)16-28)21-11-7-4-8-12-21/h3,5-6,9-10,13,21-22H,4,7-8,11-12,14-17H2,1-2H3
• InChIKey: STISIZSSJJEQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-cyclohexyl-4-(2,6-dimethylpyrimidine-4-carbonyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-cyclohexyl-4-(2,6-dimethylpyrimidine-4-carbonyl)-1,4-diazepan-2-one
• Synonyms: 6-(benzyloxy)-1-cyclohexyl-4-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.400013
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7852125
• LogD (pH = 7.4): 2.7853105
• Log P: 2.785312
• Molar Refractivity: 122.5097 cm^3
• Polarizability: 47.048477 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.21
• LOG S: -4.12
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5