1-{3-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}ethan-1-one

• ChemBase ID: 616967
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c1(nc(cc(n1)c1cc(C(=O)C)ccc1)N)N1CCCC1
• Canonical SMILES: Nc1nc(nc(c1)c1cccc(c1)C(=O)C)N1CCCC1
• InChI: InChI=1S/C16H18N4O/c1-11(21)12-5-4-6-13(9-12)14-10-15(17)19-16(18-14)20-7-2-3-8-20/h4-6,9-10H,2-3,7-8H2,1H3,(H2,17,18,19)
• InChIKey: JDMBVVWBHNCEGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}ethanone
• Synonyms: 1-[3-(6-amino-2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.97242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.480668
• LogD (pH = 7.4): 2.5277815
• Log P: 2.5986176
• Molar Refractivity: 84.8188 cm^3
• Polarizability: 32.14119 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -3.68
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3