1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase ID: 399565
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: N1(C(=O)CC(C1)Nc1ncnc(c1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCc1ncnc(c1)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O/c1-2-15-9-18(21-12-20-15)22-16-10-19(24)23(11-16)17-7-13-5-3-4-6-14(13)8-17/h3-6,9,12,16-17H,2,7-8,10-11H2,1H3,(H,20,21,22)
• InChIKey: CUOKFBOVLWZAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-2-one
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.509106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7925333
• LogD (pH = 7.4): 2.2928326
• Log P: 2.3053148
• Molar Refractivity: 94.8962 cm^3
• Polarizability: 35.510544 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -3.88
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4