3-{5-[2-(ethylamino)pyrimidin-5-yl]-4-phenyl-1H-imidazol-1-yl}propanoic acid

• ChemBase ID: 587382
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c(c(n(c1)CCC(=O)O)c1cnc(nc1)NCC)c1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)c1n(CCC(=O)O)cnc1c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-2-19-18-20-10-14(11-21-18)17-16(13-6-4-3-5-7-13)22-12-23(17)9-8-15(24)25/h3-7,10-12H,2,8-9H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: REGCXOZTNNZAKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(ethylamino)pyrimidin-5-yl]-4-phenyl-1H-imidazol-1-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[2-(ethylamino)pyrimidin-5-yl]-4-phenylimidazol-1-yl}propanoic acid
• Synonyms: 3-{5-[2-(ethylamino)-5-pyrimidinyl]-4-phenyl-1H-imidazol-1-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0263
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5867732
• LogD (pH = 7.4): -0.992322
• Log P: 0.83596987
• Molar Refractivity: 96.0241 cm^3
• Polarizability: 38.11208 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.06
• LOG S: -3.88
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7