2-methyl-5-(propan-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 455997
• Molecular Formular: C14H19N7S
• Molecular Mass: 317.41256
• Monoisotopic Mass: 317.14226464
• SMILES: n12c(nc(cc1NCCSc1[nH]nnc1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCSc1cnn[nH]1)C(C)C
• InChI: InChI=1S/C14H19N7S/c1-9(2)11-7-12(21-13(17-11)6-10(3)19-21)15-4-5-22-14-8-16-20-18-14/h6-9,15H,4-5H2,1-3H3,(H,16,18,20)
• InChIKey: PVZHVTBTCBFYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(propan-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-isopropyl-2-methyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-isopropyl-2-methyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9001385
• LogD (pH = 7.4): 1.6845983
• Log P: 1.904156
• Molar Refractivity: 99.9539 cm^3
• Polarizability: 33.01547 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -3.88
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 6