5-(2-{[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

• ChemBase ID: 535295
• Molecular Formular: C20H21N5O4
• Molecular Mass: 395.41184
• Monoisotopic Mass: 395.15935418
• SMILES: n1c(onc1CNc1nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)C1CCC1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1noc(n1)C1CCC1
• InChI: InChI=1S/C20H21N5O4/c1-2-28-16-7-6-13(10-14(16)19(26)27)15-8-9-21-20(23-15)22-11-17-24-18(29-25-17)12-4-3-5-12/h6-10,12H,2-5,11H2,1H3,(H,26,27)(H,21,22,23)
• InChIKey: KWOVIRZVWXXNNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-(2-{[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• Synonyms: 5-(2-{[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3622332
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.4145569
• LogD (pH = 7.4): -0.06506551
• Log P: 2.517971
• Molar Refractivity: 107.2746 cm^3
• Polarizability: 40.446774 Å^3
• Polar Surface Area: 123.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.49
• LOG S: -4.21
• Polar Surface Area: 123.26 Å^2
• Rotatable Bonds: 8