N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-3-oxopiperazine-1-carboxamide

• ChemBase ID: 793446
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)N(C)C)NC(=O)N1CC(=O)NCC1)C
• Canonical SMILES: O=C1NCCN(C1)C(=O)Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C16H22N6O3/c1-19(2)11-8-13-12(20(3)16(25)21(13)4)7-10(11)18-15(24)22-6-5-17-14(23)9-22/h7-8H,5-6,9H2,1-4H3,(H,17,23)(H,18,24)
• InChIKey: UUWVHZOIHHIIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-3-oxopiperazine-1-carboxamide
• Synonyms: N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868263
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5821849
• LogD (pH = 7.4): -0.581845
• Log P: -0.5818392
• Molar Refractivity: 94.8228 cm^3
• Polarizability: 34.372757 Å^3
• Polar Surface Area: 88.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.44
• LOG S: -1.81
• Polar Surface Area: 91.61 Å^2
• Rotatable Bonds: 2