1-{3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]propyl}pyrrolidin-2-one

• ChemBase ID: 322181
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: n1c(c(c(nc1N)C)C)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNc1nc(N)nc(c1C)C
• InChI: InChI=1S/C13H21N5O/c1-9-10(2)16-13(14)17-12(9)15-6-4-8-18-7-3-5-11(18)19/h3-8H2,1-2H3,(H3,14,15,16,17)
• InChIKey: NPLYYRBVXGNTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]propyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]propyl}pyrrolidin-2-one
• Synonyms: 1-{3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]propyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.829735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6690749
• LogD (pH = 7.4): -0.4650536
• Log P: 0.1441243
• Molar Refractivity: 77.5597 cm^3
• Polarizability: 27.73387 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.29
• LOG S: -1.68
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5