5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase ID: 694762
• Molecular Formular: C13H18N6S
• Molecular Mass: 290.38722
• Monoisotopic Mass: 290.13136561
• SMILES: c12c(nc(s1)N)CCN(C2)Cc1nn2c(c1)CNCC2
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H18N6S/c14-13-16-11-1-3-18(8-12(11)20-13)7-9-5-10-6-15-2-4-19(10)17-9/h5,15H,1-4,6-8H2,(H2,14,16)
• InChIKey: RCNGBQFRBKDCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC Traditional name: 5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• Synonyms: 5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.752905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7473204
• LogD (pH = 7.4): -0.28665838
• Log P: 0.17154084
• Molar Refractivity: 90.649 cm^3
• Polarizability: 29.976826 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.25
• LOG S: 0.54
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 2