1,3-dimethyl-5-{2-oxo-2-[4-(9H-purin-6-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase ID: 393623
• Molecular Formular: C16H20N8O3
• Molecular Mass: 372.3818
• Monoisotopic Mass: 372.16583654
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)N1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C16H20N8O3/c1-21-10(15(26)22(2)16(21)27)7-11(25)23-3-5-24(6-4-23)14-12-13(18-8-17-12)19-9-20-14/h8-10H,3-7H2,1-2H3,(H,17,18,19,20)
• InChIKey: KRKZATLSQZOWQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-{2-oxo-2-[4-(9H-purin-6-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-5-{2-oxo-2-[4-(9H-purin-6-yl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• Synonyms: 1,3-dimethyl-5-{2-oxo-2-[4-(9H-purin-6-yl)-1-piperazinyl]ethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839043
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4811246
• LogD (pH = 7.4): -1.3773198
• Log P: -1.3725992
• Molar Refractivity: 95.3739 cm^3
• Polarizability: 35.90278 Å^3
• Polar Surface Area: 118.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.51
• LOG S: -1.94
• Polar Surface Area: 118.63 Å^2
• Rotatable Bonds: 3