2-ethoxy-5-(2-{[(1-methylpyrrolidin-3-yl)methyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase ID: 722630
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(cc(c2nc(ncc2)NCC2CN(CC2)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC1CCN(C1)C
• InChI: InChI=1S/C19H24N4O3/c1-3-26-17-5-4-14(10-15(17)18(24)25)16-6-8-20-19(22-16)21-11-13-7-9-23(2)12-13/h4-6,8,10,13H,3,7,9,11-12H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: APLXGCPUAPQKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(2-{[(1-methylpyrrolidin-3-yl)methyl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-(2-{[(1-methylpyrrolidin-3-yl)methyl]amino}pyrimidin-4-yl)benzoic acid
• Synonyms: 2-ethoxy-5-(2-{[(1-methylpyrrolidin-3-yl)methyl]amino}pyrimidin-4-yl)benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.76
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 2.3

JChem

• Molar Refractivity: 101.6636 cm^3
• Polarizability: 39.155262 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.3199239
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.56785834
• LogD (pH = 7.4): -0.56471574
• Log P: -0.55898327