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

• ChemBase ID: 381391
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: N1(C(=O)CCC1CCNC(=O)Nc1c(C(C)C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2ccccc2C(C)C)CCC1=O)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)17-7-5-6-8-18(17)22-20(26)21-12-11-16-9-10-19(25)24(16)14-13-23(3)4/h5-8,15-16H,9-14H2,1-4H3,(H2,21,22,26)
• InChIKey: YZQZSXUPDZHZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.632874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.89729446
• LogD (pH = 7.4): 0.8580882
• Log P: 1.9570091
• Molar Refractivity: 106.4255 cm^3
• Polarizability: 40.36949 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.24
• LOG S: -3.74
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8