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

• ChemBase ID: 501742
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(cc(c2nc(ncc2)NCC2(OCCC2)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCC1(C)CCCO1
• InChI: InChI=1S/C19H23N3O4/c1-3-25-16-6-5-13(11-14(16)17(23)24)15-7-9-20-18(22-15)21-12-19(2)8-4-10-26-19/h5-7,9,11H,3-4,8,10,12H2,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: DBSIWEMPICVZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.376981
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8928849
• LogD (pH = 7.4): -0.5487779
• Log P: 1.9706376
• Molar Refractivity: 98.9872 cm^3
• Polarizability: 38.326176 Å^3
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.41
• LOG S: -3.86
• Polar Surface Area: 93.57 Å^2
• Rotatable Bonds: 7