N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase ID: 453974
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1c(=O)[nH]c(nc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-12-21-10-15(20(27)22-12)8-18(25)23-16-9-19(26)24(11-16)17-6-13-4-2-3-5-14(13)7-17/h2-5,10,16-17H,6-9,11H2,1H3,(H,23,25)(H,21,22,27)
• InChIKey: JXQAKWNPUHLWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.235162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21612725
• LogD (pH = 7.4): -0.22161436
• Log P: -0.21603553
• Molar Refractivity: 99.1403 cm^3
• Polarizability: 38.057648 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -3.24
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4