5-{3-oxo-3-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propyl}imidazolidine-2,4-dione

• ChemBase ID: 533436
• Molecular Formular: C15H22N6O3
• Molecular Mass: 334.37358
• Monoisotopic Mass: 334.17533859
• SMILES: n12c(nnc1CCN(C(=O)CCC1C(=O)NC(=O)N1)CC2)C(C)C
• Canonical SMILES: O=C1NC(C(=O)N1)CCC(=O)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C15H22N6O3/c1-9(2)13-19-18-11-5-6-20(7-8-21(11)13)12(22)4-3-10-14(23)17-15(24)16-10/h9-10H,3-8H2,1-2H3,(H2,16,17,23,24)
• InChIKey: ISTVZUUQMSVDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-oxo-3-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-oxopropyl)imidazolidine-2,4-dione
• Synonyms: 5-[3-(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-oxopropyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.634632
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2202052
• LogD (pH = 7.4): -1.2222284
• Log P: -1.2197288
• Molar Refractivity: 86.3258 cm^3
• Polarizability: 32.42772 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.54
• LOG S: -1.63
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 4