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

• ChemBase ID: 666402
• Molecular Formular: C17H30N6O2
• Molecular Mass: 350.4591
• Monoisotopic Mass: 350.24302423
• SMILES: c1(C2CN(C(=O)CNC(=O)N(C)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CNC(=O)N(C)C)C
• InChI: InChI=1S/C17H30N6O2/c1-20(2)10-11-22-9-7-18-16(22)14-6-5-8-23(13-14)15(24)12-19-17(25)21(3)4/h7,9,14H,5-6,8,10-13H2,1-4H3,(H,19,25)
• InChIKey: PMGALAARUIHMFL-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]-3,3-dimethylurea
• IUPAC Traditional name: 1-[2-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-3,3-dimethylurea
• Synonyms: N'-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-N,N-dimethylurea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.862552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.3866715
• LogD (pH = 7.4): -2.4311972
• Log P: -0.9018879
• Molar Refractivity: 97.4864 cm^3
• Polarizability: 37.219475 Å^3
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.21
• LOG S: -2.89
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 6