6-{[methyl(thian-4-yl)amino]methyl}pyridine-2-carboxylic acid

• ChemBase ID: 521197
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: n1c(C(=O)O)cccc1CN(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H18N2O2S/c1-15(11-5-7-18-8-6-11)9-10-3-2-4-12(14-10)13(16)17/h2-4,11H,5-9H2,1H3,(H,16,17)
• InChIKey: DZNHURWJNBPYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[methyl(thian-4-yl)amino]methyl}pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-{[methyl(thian-4-yl)amino]methyl}pyridine-2-carboxylic acid
• Synonyms: 6-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.405977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.053327
• LogD (pH = 7.4): -1.1040965
• Log P: -1.05293
• Molar Refractivity: 73.2589 cm^3
• Polarizability: 28.512207 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -1.78
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4