2-ethoxy-5-[2-({2-[(2R)-pyrrolidin-2-yl]ethyl}amino)pyrimidin-4-yl]benzoic acid

• ChemBase ID: 761557
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(cc(c2nc(ncc2)NCC[C@@H]2NCCC2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC[C@H]1CCCN1
• InChI: InChI=1S/C19H24N4O3/c1-2-26-17-6-5-13(12-15(17)18(24)25)16-8-11-22-19(23-16)21-10-7-14-4-3-9-20-14/h5-6,8,11-12,14,20H,2-4,7,9-10H2,1H3,(H,24,25)(H,21,22,23)/t14-/m1/s1
• InChIKey: BOURCKBGZYYLAU-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-[2-({2-[(2R)-pyrrolidin-2-yl]ethyl}amino)pyrimidin-4-yl]benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-[2-({2-[(2R)-pyrrolidin-2-yl]ethyl}amino)pyrimidin-4-yl]benzoic acid
• Synonyms: 2-ethoxy-5-[2-({2-[(2R)-pyrrolidin-2-yl]ethyl}amino)pyrimidin-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3843932
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.23820011
• LogD (pH = 7.4): -0.21957463
• Log P: -0.21957867
• Molar Refractivity: 100.8953 cm^3
• Polarizability: 39.155266 Å^3
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.27
• LOG S: -3.74
• Polar Surface Area: 96.37 Å^2
• Rotatable Bonds: 8