3-{[2-(ethylamino)pyrimidin-5-yl]formamido}-3-(furan-2-yl)propanoic acid

• ChemBase ID: 523571
• Molecular Formular: C14H16N4O4
• Molecular Mass: 304.30124
• Monoisotopic Mass: 304.11715501
• SMILES: C(=O)(NC(CC(=O)O)c1occc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1ccco1)CC(=O)O
• InChI: InChI=1S/C14H16N4O4/c1-2-15-14-16-7-9(8-17-14)13(21)18-10(6-12(19)20)11-4-3-5-22-11/h3-5,7-8,10H,2,6H2,1H3,(H,18,21)(H,19,20)(H,15,16,17)
• InChIKey: YGHAPUNUXFEMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(ethylamino)pyrimidin-5-yl]formamido}-3-(furan-2-yl)propanoic acid
• IUPAC Traditional name: 3-{[2-(ethylamino)pyrimidin-5-yl]formamido}-3-(furan-2-yl)propanoic acid
• Synonyms: 3-({[2-(ethylamino)-5-pyrimidinyl]carbonyl}amino)-3-(2-furyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.664069
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6541191
• LogD (pH = 7.4): -3.1325383
• Log P: 0.1919068
• Molar Refractivity: 79.0435 cm^3
• Polarizability: 28.83097 Å^3
• Polar Surface Area: 117.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.46
• LOG S: -1.81
• Polar Surface Area: 117.35 Å^2
• Rotatable Bonds: 7