1-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione

• ChemBase ID: 376107
• Molecular Formular: C17H26N6O3
• Molecular Mass: 362.42674
• Monoisotopic Mass: 362.20663872
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CN1CC(=O)NC1=O)C
• InChI: InChI=1S/C17H26N6O3/c1-20(2)8-9-21-7-5-18-16(21)13-4-3-6-22(10-13)15(25)12-23-11-14(24)19-17(23)26/h5,7,13H,3-4,6,8-12H2,1-2H3,(H,19,24,26)
• InChIKey: CIOJLNPSVCGEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 1-[2-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• Synonyms: 1-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)-2-oxoethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696048
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.920259
• LogD (pH = 7.4): -2.967147
• Log P: -1.787723
• Molar Refractivity: 95.5965 cm^3
• Polarizability: 36.61523 Å^3
• Polar Surface Area: 90.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.16
• LOG S: -2.16
• Polar Surface Area: 90.78 Å^2
• Rotatable Bonds: 6