2-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]benzoic acid

• ChemBase ID: 582767
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: n1c(cc(nc1N)c1c(C(=O)O)cccc1)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)c1ccccc1C(=O)O)N1CCOCC1
• InChI: InChI=1S/C15H16N4O3/c16-15-17-12(10-3-1-2-4-11(10)14(20)21)9-13(18-15)19-5-7-22-8-6-19/h1-4,9H,5-8H2,(H,20,21)(H2,16,17,18)
• InChIKey: GSRKYEZIAPFERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]benzoic acid
• IUPAC Traditional name: 2-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]benzoic acid
• Synonyms: 2-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9050426
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.08974853
• LogD (pH = 7.4): -0.8601436
• Log P: -0.06402317
• Molar Refractivity: 83.2057 cm^3
• Polarizability: 31.42993 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -1.95
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 3