2-(6-aminopyridin-3-yl)-2-{methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid

• ChemBase ID: 319525
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: n1c(oc(n1)CN(C(C(=O)O)c1cnc(N)cc1)C)c1ccccc1
• Canonical SMILES: CN(C(c1ccc(nc1)N)C(=O)O)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c1-22(15(17(23)24)12-7-8-13(18)19-9-12)10-14-20-21-16(25-14)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H2,18,19)(H,23,24)
• InChIKey: WZBVYRXVOQDEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-aminopyridin-3-yl)-2-{methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid
• IUPAC Traditional name: (6-aminopyridin-3-yl)({methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino})acetic acid
• Synonyms: (6-aminopyridin-3-yl){methyl[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9557302
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8564082
• LogD (pH = 7.4): -2.040816
• Log P: -0.89360666
• Molar Refractivity: 103.2544 cm^3
• Polarizability: 34.970325 Å^3
• Polar Surface Area: 118.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.42
• LOG S: -4.96
• Polar Surface Area: 118.37 Å^2
• Rotatable Bonds: 6