1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase ID: 396106
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: C(=O)(C(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1)c1n(ccc1)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)C(=O)c1cccn1C)C
• InChI: InChI=1S/C20H29N5O2/c1-22(2)10-5-12-24-15-9-21-19(24)16-7-13-25(14-8-16)20(27)18(26)17-6-4-11-23(17)3/h4,6,9,11,15-16H,5,7-8,10,12-14H2,1-3H3
• InChIKey: RWNWYBFIGHNOFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• Synonyms: 2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1659448
• LogD (pH = 7.4): -1.3405536
• Log P: 0.9310355
• Molar Refractivity: 106.3772 cm^3
• Polarizability: 40.287872 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.5
• LOG S: -2.79
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 7