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

• ChemBase ID: 645693
• Molecular Formular: C19H20N6S
• Molecular Mass: 364.4673
• Monoisotopic Mass: 364.14701567
• SMILES: n12c(nc(cc1NCCSCc1c(nc[nH]1)C)c1ccccc1)ccn2
• Canonical SMILES: Cc1nc[nH]c1CSCCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H20N6S/c1-14-17(22-13-21-14)12-26-10-9-20-19-11-16(15-5-3-2-4-6-15)24-18-7-8-23-25(18)19/h2-8,11,13,20H,9-10,12H2,1H3,(H,21,22)
• InChIKey: WOSZYYMJPVYQAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.155436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.659361
• LogD (pH = 7.4): 2.3887842
• Log P: 2.4381754
• Molar Refractivity: 117.3504 cm^3
• Polarizability: 41.245495 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -4.33
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 7