3-({5-[5-(oxan-2-yl)thiophen-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine

• ChemBase ID: 333476
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: c12nc([nH]c1cnn2Cc1cnccc1)c1sc(cc1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(s1)c1[nH]c2c(n1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C19H19N5OS/c1-2-9-25-15(5-1)16-6-7-17(26-16)18-22-14-11-21-24(19(14)23-18)12-13-4-3-8-20-10-13/h3-4,6-8,10-11,15H,1-2,5,9,12H2,(H,22,23)
• InChIKey: UFLXWKKCLVYYJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[5-(oxan-2-yl)thiophen-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({5-[5-(oxan-2-yl)thiophen-2-yl]-4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine
• Synonyms: 1-(3-pyridinylmethyl)-5-[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.537283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7807574
• LogD (pH = 7.4): 2.8965259
• Log P: 2.9254453
• Molar Refractivity: 121.6846 cm^3
• Polarizability: 39.34758 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -3.17
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4