4-{[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 720879
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(c(nn(c1)C)C)c1nc(NC2CC(=O)N(C2)C(C)C)ncc1
• Canonical SMILES: CC(N1CC(CC1=O)Nc1nccc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C16H22N6O/c1-10(2)22-8-12(7-15(22)23)18-16-17-6-5-14(19-16)13-9-21(4)20-11(13)3/h5-6,9-10,12H,7-8H2,1-4H3,(H,17,18,19)
• InChIKey: SGDCJPDZCMTEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-{[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino}-1-isopropylpyrrolidin-2-one
• Synonyms: 4-{[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}-1-isopropylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.226491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.80838007
• LogD (pH = 7.4): 0.8106077
• Log P: 0.81063616
• Molar Refractivity: 100.3894 cm^3
• Polarizability: 34.335815 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.02