2-[2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase ID: 562075
• Molecular Formular: C15H14N6O4
• Molecular Mass: 342.30946
• Monoisotopic Mass: 342.10765296
• SMILES: c1(nonc1C)OCCNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCOc1nonc1C
• InChI: InChI=1S/C15H14N6O4/c1-9-13(21-25-20-9)24-7-6-18-15-17-5-3-11(19-15)12-8-10(14(22)23)2-4-16-12/h2-5,8H,6-7H2,1H3,(H,22,23)(H,17,18,19)
• InChIKey: XHLYMBLABRVOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• Synonyms: 2-[2-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)pyrimidin-4-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6724854
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.8886448
• LogD (pH = 7.4): -2.3281584
• Log P: 0.667347
• Molar Refractivity: 88.1814 cm^3
• Polarizability: 32.997635 Å^3
• Polar Surface Area: 136.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 2
• Log P: 1.01
• LOG S: -2.56
• Polar Surface Area: 136.15 Å^2
• Rotatable Bonds: 7