1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase ID: 387700
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: N1(C(=O)CC(Nc2nc(ncc2CCC)C)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCCc1cnc(nc1NC1CC(=O)N(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H26N4O/c1-3-6-17-12-22-14(2)23-21(17)24-18-11-20(26)25(13-18)19-9-15-7-4-5-8-16(15)10-19/h4-5,7-8,12,18-19H,3,6,9-11,13H2,1-2H3,(H,22,23,24)
• InChIKey: CSOWRLZUPDSXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.105183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.742936
• LogD (pH = 7.4): 3.4291005
• Log P: 3.4521396
• Molar Refractivity: 104.5454 cm^3
• Polarizability: 39.11893 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -4.78
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5