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

• ChemBase ID: 682617
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(cc(c2nc(ncc2)NC(COC)C)ccc1OCC)C(=O)O
• Canonical SMILES: COCC(Nc1nccc(n1)c1ccc(c(c1)C(=O)O)OCC)C
• InChI: InChI=1S/C17H21N3O4/c1-4-24-15-6-5-12(9-13(15)16(21)22)14-7-8-18-17(20-14)19-11(2)10-23-3/h5-9,11H,4,10H2,1-3H3,(H,21,22)(H,18,19,20)
• InChIKey: KGPQTLNLOFZNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-{2-[(1-methoxypropan-2-yl)amino]pyrimidin-4-yl}benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-{2-[(1-methoxypropan-2-yl)amino]pyrimidin-4-yl}benzoic acid
• Synonyms: 2-ethoxy-5-{2-[(2-methoxy-1-methylethyl)amino]pyrimidin-4-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3698008
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5628849
• LogD (pH = 7.4): -0.8787761
• Log P: 1.6519473
• Molar Refractivity: 91.5566 cm^3
• Polarizability: 35.372684 Å^3
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.22
• LOG S: -3.51
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 8