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

• ChemBase ID: 828976
• Molecular Formular: C15H14N6O3S
• Molecular Mass: 358.37506
• Monoisotopic Mass: 358.08480934
• SMILES: n1c(noc1CNc1nc(c2cc(C(=O)O)ccn2)ccn1)CSC
• Canonical SMILES: CSCc1noc(n1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C15H14N6O3S/c1-25-8-12-20-13(24-21-12)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: FTCRJECUQAJGMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6619785
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.17972755
• LogD (pH = 7.4): -1.6573308
• Log P: 1.4052616
• Molar Refractivity: 94.0139 cm^3
• Polarizability: 35.411663 Å^3
• Polar Surface Area: 126.92 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: 0.97
• LOG S: -2.64
• Polar Surface Area: 126.92 Å^2
• Rotatable Bonds: 7