2-(2-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 708745
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H21N5O2S/c1-25-11-10-21-6-8-22(9-7-21)17-19-5-3-14(20-17)15-12-13(16(23)24)2-4-18-15/h2-5,12H,6-11H2,1H3,(H,23,24)
• InChIKey: XHBXJGCEPZWUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{4-[2-(methylthio)ethyl]piperazin-1-yl}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5918987
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.38143995
• LogD (pH = 7.4): -0.5457607
• Log P: -0.38453948
• Molar Refractivity: 99.7644 cm^3
• Polarizability: 38.814175 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.38
• LOG S: -3.85
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 6