4-{[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amino}pyrimidine-5-carboxylic acid

• ChemBase ID: 488889
• Molecular Formular: C9H10N6O2S
• Molecular Mass: 266.2797
• Monoisotopic Mass: 266.05859459
• SMILES: n1[nH]c(cn1)SCCNc1c(C(=O)O)cncn1
• Canonical SMILES: OC(=O)c1cncnc1NCCSc1[nH]nnc1
• InChI: InChI=1S/C9H10N6O2S/c16-9(17)6-3-10-5-12-8(6)11-1-2-18-7-4-13-15-14-7/h3-5H,1-2H2,(H,16,17)(H,10,11,12)(H,13,14,15)
• InChIKey: SIIYMEGKFVXIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amino}pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]amino}pyrimidine-5-carboxylic acid
• Synonyms: 4-{[2-(1H-1,2,3-triazol-5-ylthio)ethyl]amino}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5294797
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.78571993
• LogD (pH = 7.4): -2.483913
• Log P: -0.5200708
• Molar Refractivity: 68.8346 cm^3
• Polarizability: 24.427515 Å^3
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.26
• LOG S: -2.14
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 6