5-{2-[(2,1,3-benzoxadiazol-5-ylmethyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase ID: 826260
• Molecular Formular: C20H17N5O4
• Molecular Mass: 391.38008
• Monoisotopic Mass: 391.12805405
• SMILES: c1(cc(c2nc(ncc2)NCc2cc3c(non3)cc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C20H17N5O4/c1-2-28-18-6-4-13(10-14(18)19(26)27)15-7-8-21-20(23-15)22-11-12-3-5-16-17(9-12)25-29-24-16/h3-10H,2,11H2,1H3,(H,26,27)(H,21,22,23)
• InChIKey: PVQFNKYWUQMLCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3717306
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.2678937
• LogD (pH = 7.4): -0.17376792
• Log P: 2.3539934
• Molar Refractivity: 106.7837 cm^3
• Polarizability: 41.38589 Å^3
• Polar Surface Area: 123.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 3.12
• LOG S: -4.72
• Polar Surface Area: 123.26 Å^2
• Rotatable Bonds: 7