1-(2-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 562627
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(n(ccn1)CCN1C(=O)CCC1)c1nc(ncc1)C(C)C
• Canonical SMILES: O=C1CCCN1CCn1ccnc1c1ccnc(n1)C(C)C
• InChI: InChI=1S/C16H21N5O/c1-12(2)15-17-6-5-13(19-15)16-18-7-9-21(16)11-10-20-8-3-4-14(20)22/h5-7,9,12H,3-4,8,10-11H2,1-2H3
• InChIKey: GBVLLMHIGCPXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[2-(2-isopropylpyrimidin-4-yl)imidazol-1-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[2-(2-isopropylpyrimidin-4-yl)-1H-imidazol-1-yl]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7515987
• LogD (pH = 7.4): 1.7534418
• Log P: 1.7534653
• Molar Refractivity: 94.3148 cm^3
• Polarizability: 32.60558 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.93
• LOG S: -2.18
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5