3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(quinolin-8-yl)urea

• ChemBase ID: 323599
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1(C(=O)CCC1CCNC(=O)Nc1c2ncccc2ccc1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2cccc3c2nccc3)CCC1=O)C
• InChI: InChI=1S/C20H27N5O2/c1-24(2)13-14-25-16(8-9-18(25)26)10-12-22-20(27)23-17-7-3-5-15-6-4-11-21-19(15)17/h3-7,11,16H,8-10,12-14H2,1-2H3,(H2,22,23,27)
• InChIKey: JVHLXESXHITEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(quinolin-8-yl)urea
• IUPAC Traditional name: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(quinolin-8-yl)urea
• Synonyms: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-N'-quinolin-8-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.888951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9878097
• LogD (pH = 7.4): -0.22931628
• Log P: 0.86965454
• Molar Refractivity: 106.156 cm^3
• Polarizability: 41.5408 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.9
• LOG S: -3.52
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 7