4-{3-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid

• ChemBase ID: 332035
• Molecular Formular: C12H17N3O2S
• Molecular Mass: 267.34728
• Monoisotopic Mass: 267.1041478
• SMILES: c1(c(C(=O)O)cncn1)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)c1ncncc1C(=O)O
• InChI: InChI=1S/C12H17N3O2S/c1-18-7-9-3-2-4-15(6-9)11-10(12(16)17)5-13-8-14-11/h5,8-9H,2-4,6-7H2,1H3,(H,16,17)
• InChIKey: RJLFVOUMHNHHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{3-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid
• Synonyms: 4-{3-[(methylthio)methyl]piperidin-1-yl}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.467305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4612849
• LogD (pH = 7.4): -1.0548602
• Log P: 0.7732303
• Molar Refractivity: 73.8437 cm^3
• Polarizability: 27.262762 Å^3
• Polar Surface Area: 66.32 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: 1.52
• LOG S: -3.61
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4