1-(pyrrolidin-1-yl)-3-[(trimethylpyrimidin-4-yl)amino]propan-1-one

• ChemBase ID: 696768
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c1(nc(nc(c1C)C)C)NCCC(=O)N1CCCC1
• Canonical SMILES: Cc1nc(NCCC(=O)N2CCCC2)c(c(n1)C)C
• InChI: InChI=1S/C14H22N4O/c1-10-11(2)16-12(3)17-14(10)15-7-6-13(19)18-8-4-5-9-18/h4-9H2,1-3H3,(H,15,16,17)
• InChIKey: BFYZJCNJNQBTED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-1-yl)-3-[(trimethylpyrimidin-4-yl)amino]propan-1-one
• IUPAC Traditional name: 1-(pyrrolidin-1-yl)-3-[(trimethylpyrimidin-4-yl)amino]propan-1-one
• Synonyms: 2,5,6-trimethyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17051165
• LogD (pH = 7.4): 1.0902702
• Log P: 1.2075396
• Molar Refractivity: 77.4273 cm^3
• Polarizability: 28.345268 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -2.19
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4