1-(2-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase ID: 637676
• Molecular Formular: C13H19N7OS
• Molecular Mass: 321.40126
• Monoisotopic Mass: 321.13717926
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCSc1ncn[nH]1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C13H19N7OS/c21-10-2-1-6-20(8-10)11-3-4-14-12(18-11)15-5-7-22-13-16-9-17-19-13/h3-4,9-10,21H,1-2,5-8H2,(H,14,15,18)(H,16,17,19)
• InChIKey: SEYIJLMLRVPWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-{[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• Synonyms: 1-(2-{[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.577922
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.09112136
• LogD (pH = 7.4): 0.6986744
• Log P: 0.68180853
• Molar Refractivity: 90.4936 cm^3
• Polarizability: 32.245716 Å^3
• Polar Surface Area: 102.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.73
• LOG S: -3.02
• Polar Surface Area: 102.85 Å^2
• Rotatable Bonds: 6