2-ethoxy-5-{2-[(1H-indol-2-ylmethyl)amino]pyrimidin-4-yl}benzoic acid

• ChemBase ID: 587496
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c1(cc(c2nc(ncc2)NCc2[nH]c3c(c2)cccc3)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H20N4O3/c1-2-29-20-8-7-15(12-17(20)21(27)28)19-9-10-23-22(26-19)24-13-16-11-14-5-3-4-6-18(14)25-16/h3-12,25H,2,13H2,1H3,(H,27,28)(H,23,24,26)
• InChIKey: UXYIDPLHOVKJKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-{2-[(1H-indol-2-ylmethyl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-{2-[(1H-indol-2-ylmethyl)amino]pyrimidin-4-yl}benzoic acid
• Synonyms: 2-ethoxy-5-{2-[(1H-indol-2-ylmethyl)amino]pyrimidin-4-yl}benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 3
• Log P: 3.57
• LOG S: -5.08
• Polar Surface Area: 100.13 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.368081
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9364239
• LogD (pH = 7.4): 0.49476343
• Log P: 3.0280805
• Molar Refractivity: 111.6709 cm^3
• Polarizability: 43.959793 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 7