4-(pyridin-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine

• ChemBase ID: 511620
• Molecular Formular: C13H13N7S
• Molecular Mass: 299.35422
• Monoisotopic Mass: 299.09531445
• SMILES: n1[nH]c(cn1)SCCNc1nc(c2ncccc2)ccn1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H13N7S/c1-2-5-14-10(3-1)11-4-6-15-13(18-11)16-7-8-21-12-9-17-20-19-12/h1-6,9H,7-8H2,(H,15,16,18)(H,17,19,20)
• InChIKey: XEOMPRUKPNBKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(pyridin-2-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrimidin-2-amine
• Synonyms: 4-(2-pyridinyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563899
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5794246
• LogD (pH = 7.4): 1.3658203
• Log P: 1.585405
• Molar Refractivity: 83.4462 cm^3
• Polarizability: 32.00223 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -2.84
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 6