2-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]benzoic acid

• ChemBase ID: 552864
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: n1c(cc(nc1N)c1c(C(=O)O)cccc1)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)c1ccccc1C(=O)O)N1CCCC1
• InChI: InChI=1S/C15H16N4O2/c16-15-17-12(9-13(18-15)19-7-3-4-8-19)10-5-1-2-6-11(10)14(20)21/h1-2,5-6,9H,3-4,7-8H2,(H,20,21)(H2,16,17,18)
• InChIKey: UJXRBDQHXSOLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]benzoic acid
• IUPAC Traditional name: 2-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]benzoic acid
• Synonyms: 2-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9050963
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5339933
• LogD (pH = 7.4): -0.2112391
• Log P: 0.55760944
• Molar Refractivity: 81.6722 cm^3
• Polarizability: 30.726513 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -2.73
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3