1-(3-{[6-(piperidin-1-yl)pyrimidin-4-yl]amino}propyl)pyrrolidine-2,5-dione

• ChemBase ID: 325029
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: N1(C(=O)CCC1=O)CCCNc1cc(N2CCCCC2)ncn1
• Canonical SMILES: O=C1CCC(=O)N1CCCNc1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C16H23N5O2/c22-15-5-6-16(23)21(15)10-4-7-17-13-11-14(19-12-18-13)20-8-2-1-3-9-20/h11-12H,1-10H2,(H,17,18,19)
• InChIKey: GFKNIHDEPJLSAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[6-(piperidin-1-yl)pyrimidin-4-yl]amino}propyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(3-{[6-(piperidin-1-yl)pyrimidin-4-yl]amino}propyl)pyrrolidine-2,5-dione
• Synonyms: 1-{3-[(6-piperidin-1-ylpyrimidin-4-yl)amino]propyl}pyrrolidine-2,5-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6474387
• LogD (pH = 7.4): 0.62561667
• Log P: 0.78847796
• Molar Refractivity: 90.1882 cm^3
• Polarizability: 32.77149 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.28
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6