1-[2-(dimethylamino)ethyl]-5-{2-[(5-methylpyrimidin-2-yl)amino]ethyl}pyrrolidin-2-one

• ChemBase ID: 510168
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: N1(C(=O)CCC1CCNc1ncc(cn1)C)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNc2ncc(cn2)C)CCC1=O)C
• InChI: InChI=1S/C15H25N5O/c1-12-10-17-15(18-11-12)16-7-6-13-4-5-14(21)20(13)9-8-19(2)3/h10-11,13H,4-9H2,1-3H3,(H,16,17,18)
• InChIKey: JQZGNMPPGJXFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-5-{2-[(5-methylpyrimidin-2-yl)amino]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-5-{2-[(5-methylpyrimidin-2-yl)amino]ethyl}pyrrolidin-2-one
• Synonyms: 1-[2-(dimethylamino)ethyl]-5-{2-[(5-methylpyrimidin-2-yl)amino]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.550634
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5310304
• LogD (pH = 7.4): -0.77331626
• Log P: 0.32563415
• Molar Refractivity: 85.6436 cm^3
• Polarizability: 31.86867 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -1.73
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7