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

• ChemBase ID: 337803
• Molecular Formular: C15H14N6O4
• Molecular Mass: 342.30946
• Monoisotopic Mass: 342.10765296
• SMILES: n1c(noc1CNc1nc(c2cc(C(=O)O)ccn2)ccn1)COC
• Canonical SMILES: COCc1noc(n1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C15H14N6O4/c1-24-8-12-20-13(25-21-12)7-18-15-17-5-3-10(19-15)11-6-9(14(22)23)2-4-16-11/h2-6H,7-8H2,1H3,(H,22,23)(H,17,18,19)
• InChIKey: GOMKYTVIASMHFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6619785
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.96102226
• LogD (pH = 7.4): -2.4386253
• Log P: 0.623967
• Molar Refractivity: 87.9871 cm^3
• Polarizability: 33.07634 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: 0.16
• LOG S: -3.14
• Polar Surface Area: 136.15 Å^2
• Rotatable Bonds: 7