5-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 420632
• Molecular Formular: C14H18N6S
• Molecular Mass: 302.39792
• Monoisotopic Mass: 302.13136561
• SMILES: n12c(nc(cc1NCCSCc1c(nc[nH]1)C)C)ccn2
• Canonical SMILES: Cc1cc(NCCSCc2[nH]cnc2C)n2c(n1)ccn2
• InChI: InChI=1S/C14H18N6S/c1-10-7-14(20-13(19-10)3-4-18-20)15-5-6-21-8-12-11(2)16-9-17-12/h3-4,7,9,15H,5-6,8H2,1-2H3,(H,16,17)
• InChIKey: SDCVNHZZXBGNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-methyl-N-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-methyl-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.155436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24235614
• LogD (pH = 7.4): 0.48707852
• Log P: 0.53647
• Molar Refractivity: 97.1777 cm^3
• Polarizability: 32.05219 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.54
• LOG S: -2.72
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 6