4-[(6-methoxypyrimidin-4-yl)amino]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 349451
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: N1(C(=O)CC(C1)Nc1ncnc(c1)OC)C(C)C
• Canonical SMILES: COc1ncnc(c1)NC1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C12H18N4O2/c1-8(2)16-6-9(4-12(16)17)15-10-5-11(18-3)14-7-13-10/h5,7-9H,4,6H2,1-3H3,(H,13,14,15)
• InChIKey: CAFQPXZRBHVXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-methoxypyrimidin-4-yl)amino]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-isopropyl-4-[(6-methoxypyrimidin-4-yl)amino]pyrrolidin-2-one
• Synonyms: 1-isopropyl-4-[(6-methoxy-4-pyrimidinyl)amino]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.60575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48455223
• LogD (pH = 7.4): 0.56958604
• Log P: 0.570788
• Molar Refractivity: 69.2745 cm^3
• Polarizability: 25.60415 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -2.89
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4