3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase ID: 392526
• Molecular Formular: C27H35N5O4
• Molecular Mass: 493.5979
• Monoisotopic Mass: 493.26890463
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2ncccn2)CCC1)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCCN(CC2)c2ncccn2)CC(=O)N(C1=O)CCC(C)C
• InChI: InChI=1S/C27H35N5O4/c1-20(2)10-15-32-24(34)19-27(25(32)35,21-6-8-22(36-3)9-7-21)18-23(33)30-13-5-14-31(17-16-30)26-28-11-4-12-29-26/h4,6-9,11-12,20H,5,10,13-19H2,1-3H3
• InChIKey: KNSJXYJVUUYKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-{2-oxo-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]ethyl}pyrrolidine-2,5-dione
• Synonyms: 3-(4-methoxyphenyl)-1-(3-methylbutyl)-3-{2-oxo-2-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]ethyl}-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.60763
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.2322843
• LogD (pH = 7.4): 2.2344398
• Log P: 2.2344675
• Molar Refractivity: 137.1403 cm^3
• Polarizability: 52.308315 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.27
• LOG S: -5.24
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6