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

• ChemBase ID: 617219
• Molecular Formular: C17H16N8S
• Molecular Mass: 364.42754
• Monoisotopic Mass: 364.12186355
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(ncc1)NCCSc1[nH]nnc1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C17H16N8S/c1-2-4-14(5-3-1)25-12-13(10-21-25)15-6-7-18-17(22-15)19-8-9-26-16-11-20-24-23-16/h1-7,10-12H,8-9H2,(H,18,19,22)(H,20,23,24)
• InChIKey: RBUZPRACHVCMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638986
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.49712
• LogD (pH = 7.4): 2.2834616
• Log P: 2.5030456
• Molar Refractivity: 104.3368 cm^3
• Polarizability: 39.98027 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.1
• LOG S: -4.51
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 7